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Phenylacetaldehyde

PubChem CID
998
Structure
Phenylacetaldehyde_small.png
Phenylacetaldehyde_3D_Structure.png
Molecular Formula
Synonyms
  • phenylacetaldehyde
  • 2-phenylacetaldehyde
  • 122-78-1
  • Benzeneacetaldehyde
  • Hyacinthin
Molecular Weight
120.15 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2004-09-16
  • Modify:
    2025-01-11
Description
Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
Phenylacetaldehyde is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Phenylacetaldehyde has been reported in Camellia sinensis, Tricholoma inamoenum, and other organisms with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phenylacetaldehyde.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-phenylacetaldehyde
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

DTUQWGWMVIHBKE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)CC=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C8H8O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

122-78-1

2.3.2 Deprecated CAS

2170235-75-1

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEBI ID

2.3.6 ChEMBL ID

2.3.7 DrugBank ID

2.3.8 DSSTox Substance ID

2.3.9 FEMA Number

2.3.10 HMDB ID

2.3.11 JECFA Number

1002

2.3.12 KEGG ID

2.3.13 Metabolomics Workbench ID

2.3.14 Nikkaji Number

2.3.15 NSC Number

2.3.16 Wikidata

2.3.17 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

phenylacetaldehyde

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
120.15 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
120.057514874 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
120.057514874 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
82.6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Colorless oily liquid that polymerizes and becomes thicker on standing; Odor like lilac and hyacinth; mp = 33-34 deg C; [Merck Index] Colorless to yellow liquid; [Acros Organics MSDS]
Solid
Colourless to slighty yellow oily liquid; very powerful and penetrating pungent green floral and sweet odour of hyacinth type

3.2.2 Boiling Point

195 °C
PhysProp

3.2.3 Melting Point

33.5 °C
PhysProp
120.5 - 121.5 °C

3.2.4 Solubility

Slightly soluble in water; insoluble in water; soluble in oils, propylene glycol
1 mL in 2 mL 80% ethanol (in ethanol)

3.2.5 Density

1.023-1.045

3.2.6 Vapor Pressure

0.39 [mmHg]

3.2.7 LogP

1.78
HANSCH,C ET AL. (1995)
1.78
HANSCH,C ET AL. (1995)

3.2.8 Refractive Index

1.524-1.545

3.2.9 Kovats Retention Index

Standard non-polar
1048 , 1012 , 1012 , 1011 , 1018 , 1009 , 1009 , 1009 , 1009 , 998 , 1005 , 1003 , 1008 , 1011 , 1012 , 1013 , 1004 , 1020 , 1024 , 1047 , 1019 , 1010 , 1036 , 1003 , 1003 , 1003 , 1017 , 1007 , 1011 , 1014 , 1015 , 1014.1 , 1007 , 1008 , 1008 , 1002 , 1002 , 1019 , 1023 , 1022 , 1028 , 1022 , 1024 , 1002 , 1018 , 1014 , 1005 , 1045 , 1014 , 1002 , 1002 , 1049 , 1054 , 1004 , 1008 , 1009 , 1007 , 1002 , 1002 , 1007 , 1011 , 1039 , 1013 , 1013 , 1007 , 1007 , 1007 , 1010.3 , 1024 , 1011 , 1004 , 1018 , 1007 , 1015 , 1013 , 1029 , 1018 , 1017 , 1035 , 1007 , 1021 , 1043 , 1025 , 1002 , 1023 , 1002 , 1006 , 1002 , 1004 , 1006 , 1011 , 1012 , 1012 , 1017 , 1017 , 1006 , 1012 , 1009 , 1012 , 1018 , 1006 , 1006 , 1006 , 1006 , 1006 , 1060 , 1061 , 1013 , 1013 , 1006 , 1007 , 1006 , 1007 , 1010 , 1013 , 1024 , 1004 , 1047 , 1004 , 1005 , 1019 , 1005 , 1033.9 , 1019.7
Semi-standard non-polar
1045.6 , 1051 , 1043 , 1050 , 1050 , 1050 , 1050 , 1053 , 1053 , 1042 , 1047 , 1046 , 1043 , 1050 , 1051 , 1039 , 1039 , 1030 , 1043 , 1040 , 1042 , 1039 , 1042 , 1038 , 1062 , 1062 , 1051 , 1055 , 1026.4 , 1052 , 1045 , 1044 , 1053 , 1043 , 1042 , 1044 , 1053 , 1044 , 1051 , 1063 , 1063 , 1022 , 1043 , 1044 , 1009 , 1045 , 1046.3 , 1047.1 , 1041 , 1051 , 1051 , 1051 , 1044 , 1041 , 1049 , 1041 , 1065 , 1042 , 1042 , 1043 , 1046 , 1046 , 1046 , 1043 , 1045 , 1052 , 1028 , 1045 , 1044 , 1045 , 1045 , 1045 , 1045 , 1045 , 1043 , 1046 , 1041 , 1041 , 1042 , 1049.3 , 1048 , 1071 , 1042 , 1065 , 1043 , 1040 , 1039 , 1042 , 1041 , 1043 , 1048 , 1052 , 1019 , 1050 , 1043 , 1053 , 1044 , 1043 , 1045 , 1043 , 1037 , 1040 , 1042 , 1054 , 1042 , 1063 , 1063 , 1043 , 1060 , 1062 , 1066 , 1066 , 1041 , 1041 , 1054 , 1054 , 1050 , 1052 , 1054 , 1069 , 1040 , 1047 , 1050 , 1040 , 1061 , 1047 , 1072 , 1064 , 1046 , 1040 , 1047 , 1050 , 1045 , 1047 , 1050 , 1052 , 1044 , 1046 , 1052 , 1044 , 1052 , 1043 , 1045 , 1037 , 1034.2 , 1034.2 , 1049 , 1049 , 1044 , 1049 , 1045 , 1044 , 1039 , 1041 , 1043 , 1045 , 1043 , 1029 , 1038 , 1042 , 1043 , 1042 , 1051 , 1045 , 1048 , 1041 , 1050 , 1055 , 1045 , 1042 , 1042 , 1045 , 1046 , 1049 , 1032 , 1050 , 1046 , 1042 , 1045 , 1049 , 1049 , 1041 , 1044 , 1048 , 1048 , 1048 , 1042 , 1045 , 1046 , 1045 , 1045 , 1047 , 1048 , 1045 , 1043 , 1043 , 1047 , 1039 , 1042 , 1052 , 1041 , 1052 , 1048 , 1048 , 1047 , 1049 , 1042 , 1059 , 1060 , 1061 , 1063 , 1064 , 1067 , 1038 , 1039 , 1042 , 1053 , 1046 , 1046 , 1046 , 1042 , 1043 , 1047 , 1056 , 1037 , 1028 , 1042 , 1040 , 1038 , 1048 , 1060 , 1048 , 1016 , 1046 , 1046 , 1029 , 1042 , 1042 , 1042 , 1055 , 1055 , 1016 , 1048 , 1038 , 1043 , 1007 , 1049 , 1033 , 1046 , 1048 , 1038 , 1047 , 1045 , 1032 , 1040 , 1051 , 1050 , 1040 , 1042 , 1033 , 1042 , 1045 , 1046 , 1045 , 1042 , 1025 , 1058 , 1048 , 1045 , 1054 , 1038 , 1037 , 1046 , 1036 , 1037 , 1060 , 1060 , 1042 , 1065 , 1051 , 1048 , 1050 , 1038 , 1046 , 1046 , 1045 , 1039 , 1016 , 1011 , 1011 , 1011 , 1011 , 1045 , 1050 , 1054 , 1054 , 1058 , 1058 , 1043 , 1016 , 1042 , 1042 , 1048 , 1040 , 1023 , 1042 , 1040 , 1057 , 1045 , 1029 , 1049 , 1049 , 1038 , 1043 , 1056 , 1043 , 1007 , 1011 , 1014 , 1015 , 1055 , 1045 , 1045 , 1041 , 1043 , 1061 , 1046 , 1033 , 1033 , 1053 , 1043 , 1042 , 1043 , 1050 , 1043 , 1066 , 1050 , 1045 , 1053 , 1040 , 1040 , 1037 , 1054 , 1047 , 1047 , 1044 , 1048 , 1032 , 1041 , 1044 , 1047 , 1045 , 1042 , 1074 , 1044 , 1063 , 1035 , 1063 , 1047 , 1047 , 1043 , 1053 , 1057 , 1042 , 1050 , 1045 , 1038 , 1050 , 1052 , 1053 , 1054 , 1055 , 1051 , 1053.3 , 1024 , 1048 , 1053 , 1068
Standard polar
1648 , 1663 , 1669 , 1648 , 1660 , 1652 , 1659 , 1657 , 1642 , 1636 , 1640 , 1647 , 1648 , 1648 , 1618 , 1635 , 1631 , 1633 , 1642 , 1644 , 1633 , 1655 , 1642 , 1642 , 1642 , 1624 , 1660 , 1618 , 1643 , 1610 , 1642 , 1624 , 1618 , 1649 , 1619 , 1626 , 1638 , 1638 , 1646 , 1656 , 1631 , 1632 , 1596 , 1624 , 1625 , 1625 , 1596 , 1612 , 1644 , 1651 , 1642 , 1622 , 1627 , 1638 , 1641 , 1623 , 1637 , 1662 , 1618 , 1620 , 1651 , 1630 , 1638 , 1674 , 1633 , 1625 , 1612 , 1680 , 1657 , 1618 , 1652 , 1610 , 1638 , 1639 , 1652 , 1642 , 1636 , 1640 , 1628 , 1626 , 1638 , 1651 , 1642 , 1640 , 1667 , 1678 , 1680 , 1684 , 1682 , 1646 , 1647 , 1628 , 1623 , 1623 , 1679 , 1615 , 1659 , 1617 , 1619 , 1635 , 1642 , 1642 , 1652 , 1654 , 1646 , 1650 , 1646 , 1650 , 1605 , 1613 , 1592 , 1624 , 1625 , 1674 , 1635 , 1637 , 1651 , 1623 , 1630 , 1648 , 1663 , 1606 , 1648 , 1645 , 1635 , 1642 , 1632 , 1632 , 1659 , 1663 , 1656 , 1653 , 1591 , 1609 , 1662 , 1662 , 1626 , 1642 , 1593 , 1659 , 1633 , 1633 , 1649 , 1671 , 1620 , 1642 , 1659 , 1635 , 1614 , 1614 , 1674 , 1605 , 1663 , 1644 , 1663 , 1593 , 1626 , 1618 , 1640 , 1648 , 1635 , 1638 , 1689 , 1645 , 1614 , 1616 , 1618 , 1614 , 1616 , 1616 , 1651 , 1639 , 1671 , 1663 , 1658 , 1668 , 1648.1 , 1646 , 1663 , 1663 , 1645 , 1631 , 1661 , 1650 , 1659 , 1609 , 1626.4 , 1664 , 1663 , 1674 , 1663 , 1642 , 1642 , 1652 , 1654 , 1624 , 1646 , 1646 , 1628 , 1609 , 1609 , 1663 , 1656 , 1661.7 , 1656 , 1631 , 1664 , 1625 , 1625 , 1653 , 1633 , 1636 , 1666 , 1640 , 1648 , 1653 , 1646 , 1621 , 1638 , 1636 , 1669 , 1635 , 1639 , 1641 , 1620 , 1605 , 1652 , 1652 , 1610 , 1595 , 1592 , 1592 , 1620 , 1629 , 1595 , 1635 , 1609 , 1636 , 1636 , 1636 , 1604 , 1631 , 1636 , 1646 , 1650 , 1645 , 1630 , 1650 , 1650 , 1650 , 1644.3 , 1635 , 1638

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Other Classes -> Aldehydes

3.4.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

3.4.2 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

3.4.3 Food Additives

FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

3.4.4 Fragrances

Fragrance Ingredient (Phenylacetaldehyde) -> IFRA transparency List

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Source of Sample
G. E. Hawkes, K. Herwig, J. D. Roberts J. Org. Chem. 39, 1017(1974)
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Copyright
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 17
View All
Spectra ID
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

43.0 99.99

91.0 60.27

58.0 36.05

28.0 33.69

77.0 29.97

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Notes
instrument=HITACHI M-80A
2 of 17
View All
Spectra ID
Instrument Type
GC-MS
Top 5 Peaks

91.0 1

117.0 0.90

90.0 0.86

89.0 0.30

118.0 0.15

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4.2.2 MS-MS

1 of 4
View All
Spectra ID
Instrument Type
EI-B (HITACHI M-80A)
Ionization Mode
Positive
Top 5 Peaks

43.0 1

91.0 0.60

58.0 0.36

28.0 0.34

77.0 0.30

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2 of 4
View All
Spectra ID
Ionization Mode
Positive
Top 5 Peaks

103.05296 100

77.03732 78.71

121.06462 27.10

91.0526 27.10

51.02122 18.06

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4.2.3 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Instrument Type
Quattro_QQQ
Ionization Mode
positive
Top 5 Peaks

77.0 100

51.0 70.02

91.0 18.82

65.0 18.62

78.0 17.36

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2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
Precursor Type
[M+H]+
Precursor m/z
121.0653
Instrument
XEVO-G2S
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
6V (MS1); Ramp 15V-30V (MSE)
Retention Time
3.224433
Top 5 Peaks

121.06526 100

97.04872 40.66

97.06525 40.64

97.08574 38.94

123.08032 38.92

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4.2.4 Other MS

Authors
GUNMA COLLEGE OF TECHNOLOGY
Instrument
HITACHI M-80A
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks

43 999

91 603

58 361

28 337

77 300

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License
CC BY-NC-SA

4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Technique
CAPILLARY CELL: NEAT
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
Neat
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
A14263
Lot Number
10181537
Copyright
Copyright © 2016-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3.2 ATR-IR Spectra

1 of 2
Technique
ATR-Cylindrical Internal Reflectance (CIR)
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
A14263
Lot Number
10181537
Copyright
Copyright © 2016-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3.3 Vapor Phase IR Spectra

1 of 2
Technique
Vapor Phase
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
107395
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.4 Raman Spectra

1 of 2
Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
A14263
Lot Number
10181537
Copyright
Copyright © 2016-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Catalog Number
107395
Copyright
Copyright © 2017-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Food Additives and Ingredients

7.1 Food Additive Classes

Flavoring Agents
JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT;

7.2 FEMA Flavor Profile

Berry, Geranium, Honey, Nut, Pungent

7.3 FDA Substances Added to Food

Used for (Technical Effect)
FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT
Document Number (21 eCFR)
FEMA Number
2874
GRAS Number
3
JECFA Flavor Number
1002

7.4 Associated Foods

7.5 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

Chemical Name
alpha-TOLUIC ALDEHYDE
Evaluation Year
2002
ADI
No safety concern at current levels of intake when used as a flavouring agent
Tox Monograph

8 Pharmacology and Biochemistry

8.1 Metabolism / Metabolites

Phenylacetaldehyde is a known human metabolite of fentanyl.
S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

8.2 Human Metabolite Information

8.2.1 Cellular Locations

Cytoplasm

8.3 Biochemical Reactions

8.4 Transformations

9 Use and Manufacturing

9.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Sources/Uses
Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used in perfumery and as an intermediate in organic synthesis; [Merck Index] Used as flavoring agent or adjuvant; [FDA]
Merck Index - O'Neil MJ, Heckelman PE, Dobbelaar PH, Roman KJ (eds). The Merck Index, An Encyclopedia of Chemicals, Drugs, and Biologicals, 15th Ed. Cambridge, UK: The Royal Society of Chemistry, 2013.
This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.

9.1.1 Use Classification

Food additives -> Flavoring Agents
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes

9.1.2 Household Products

Household & Commercial/Institutional Products

Information on 5 consumer products that contain Phenylacetaldehyde in the following categories is provided:

• Auto Products

• Commercial / Institutional

• Inside the Home

9.2 IFRA Fragrance Standards

IFRA Substance
Phenylacetaldehyde
Synonyms
Benzeneacetaldehyde; Benzylcarboxaldehyde; Hyacinthin; 1-Oxo-2-phenylethane; α-Tolualdehyde; α-Toluic aldehyde; Phenylacetic aldehyde; Phenyl acetic aldehyde (pure) (commercial name)
Amendment
49
IFRA Standard type
Restriction: This material should be used only in the limited quantity as stated in the Standard
Intrinsic property driving the risk management measure
DERMAL SENSITIZATION AND SYSTEMIC TOXICITY
Flavor use consideration
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

9.2.1 Restriction Limits in the Finished Product (%)

Category 1 (%)
0.045 [Products applied to the lips]
Category 2 (%)
0.014 [Products applied to the axillae]
Category 3 (%)
0.27 [Products applied to the face/body using fingertips]
Category 4 (%)
0.25 [Products related to fine fragrances]
Category 5A (%)
0.064 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
Category 5B (%)
0.064 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Category 5C (%)
0.064 [Products applied to the hands using the hands (palms), primarily leave-on (Hand cream)]
Category 5D (%)
0.021 [Products applied to babies using the hands (palms), primarily leave-on (Baby cream, oil, talc)]
Category 6 (%)
0.15 [Products with oral and lip exposure]
Category 7A (%)
0.52 [Rinse-off products applied to the hair with some hand contact]
Category 7B (%)
0.52 [Leave-on products applied to the hair with some hand contact]
Category 8 (%)
0.021 [Products with significant anogenital exposure (tampon)]
Category 9 (%)
0.49 [Products with body and hand exposure, primarily rinse off]
Category 10A (%)
0.49 [Household care products with mostly hand contact (excluding aerosol/spray products)]
Category 10B (%)
1.8 [Household care products with mostly hand contact (household aerosol/spray products)]
Category 11A (%)
0.021 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure]
Category 11B (%)
0.021 [Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure]
Category 12 (%)
No Restriction [Other air care products not intended for direct skin contact, minimal or insignificant transfer to skin]

9.3 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzeneacetaldehyde: ACTIVE

10 Safety and Hazards

10.1 Hazards Identification

10.1.1 GHS Classification

Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements

H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]

H314 (79.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

H317 (96.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H318 (78.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statement Codes

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 1818 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

10.1.2 Hazard Classes and Categories

Acute Tox. 4 (99.8%)

Skin Corr. 1B (79.8%)

Skin Sens. 1 (96.8%)

Eye Dam. 1 (78.4%)

10.1.3 Hazards Summary

Causes somnolence in acute inhalation studies of mice; Causes somnolence and ataxia in oral lethal-dose studies of rats; Causes cutaneous sensitization in 3-day intermittent dermal studies of mice; [RTECS] Has been reported to be a fragrance allergen in consumers, and is a moderately potent allergen; [EC: SCCP] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; May cause skin sensitization; Harmful by ingestion; [Acros Organics MSDS]

10.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Benzeneacetaldehyde
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
Phenylacetaldehyde: Does not have an individual approval but may be used under an appropriate group standard

11 Toxicity

11.1 Toxicological Information

11.1.1 Carcinogen Classification

Carcinogen Classification
Not listed by IARC.

11.1.2 Adverse Effects

Skin Sensitizer - An agent that can induce an allergic reaction in the skin.

11.1.3 Acute Effects

11.1.4 Toxicity Data

LC50 (mouse) = 2,000 mg/m3

12 Associated Disorders and Diseases

Associated Occupational Diseases with Exposure to the Compound
Contact dermatitis, allergic [Category: Skin Disease]
Disease
Nonalcoholic fatty liver disease
References
PubMed: 23454028
Disease
Pervasive developmental disorder not otherwise specified
References
PubMed: 24130822

13 Literature

13.1 Consolidated References

13.2 NLM Curated PubMed Citations

13.3 Springer Nature References

13.4 Thieme References

13.5 Wiley References

13.6 Nature Journal References

13.7 Chemical Co-Occurrences in Literature

13.8 Chemical-Gene Co-Occurrences in Literature

13.9 Chemical-Disease Co-Occurrences in Literature

14 Patents

14.1 Depositor-Supplied Patent Identifiers

14.2 WIPO PATENTSCOPE

14.3 Chemical Co-Occurrences in Patents

14.4 Chemical-Disease Co-Occurrences in Patents

14.5 Chemical-Gene Co-Occurrences in Patents

15 Interactions and Pathways

15.1 Protein Bound 3D Structures

15.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

15.2 Chemical-Target Interactions

15.3 Drug-Drug Interactions

15.4 Pathways

16 Biological Test Results

16.1 BioAssay Results

17 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

18 Classification

18.1 MeSH Tree

18.2 ChEBI Ontology

18.3 ChemIDplus

18.4 ChEMBL Target Tree

18.5 UN GHS Classification

18.6 EPA CPDat Classification

18.7 NORMAN Suspect List Exchange Classification

18.8 EPA DSSTox Classification

18.9 Consumer Product Information Database Classification

18.10 EPA TSCA and CDR Classification

18.11 LOTUS Tree

18.12 EPA Substance Registry Services Tree

18.13 MolGenie Organic Chemistry Ontology

19 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. CAS Common Chemistry
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    https://creativecommons.org/licenses/by-nc/4.0/
  3. ChemIDplus
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    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. DrugBank
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    https://www.drugbank.ca/legal/terms_of_use
  5. DTP/NCI
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    https://www.cancer.gov/policies/copyright-reuse
  6. EPA Chemicals under the TSCA
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  7. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  8. European Chemicals Agency (ECHA)
    LICENSE
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    https://echa.europa.eu/web/guest/legal-notice
  9. FDA Global Substance Registration System (GSRS)
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    https://www.fda.gov/about-fda/about-website/website-policies#linking
  10. Human Metabolome Database (HMDB)
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    http://www.hmdb.ca/citing
  11. International Fragrance Association (IFRA)
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    https://ifrafragrance.org/links/copyright
  12. New Zealand Environmental Protection Authority (EPA)
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    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  13. ChEBI
  14. E. coli Metabolome Database (ECMDB)
    LICENSE
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    https://ecmdb.ca/citations
  15. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  16. Toxin and Toxin Target Database (T3DB)
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    http://www.t3db.ca/downloads
  17. Yeast Metabolome Database (YMDB)
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    http://www.ymdb.ca/downloads
  18. ChEMBL
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    http://www.ebi.ac.uk/Information/termsofuse.html
  19. Comparative Toxicogenomics Database (CTD)
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    http://ctdbase.org/about/legal.jsp
  20. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
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    https://haz-map.com/About
  21. Consumer Product Information Database (CPID)
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    https://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  22. KNApSAcK Species-Metabolite Database
  23. Natural Product Activity and Species Source (NPASS)
  24. EPA Chemical and Products Database (CPDat)
  25. EU Food Improvement Agents
  26. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
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    https://www.who.int/about/policies/publishing/copyright
  27. FDA Substances Added to Food
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    https://www.fda.gov/about-fda/about-website/website-policies#linking
  28. Flavor and Extract Manufacturers Association (FEMA)
  29. FooDB
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    https://foodb.ca/about
  30. MassBank of North America (MoNA)
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    https://mona.fiehnlab.ucdavis.edu/documentation/license
  31. NIST Mass Spectrometry Data Center
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    https://www.nist.gov/srd/public-law
  32. SpectraBase
  33. Japan Chemical Substance Dictionary (Nikkaji)
  34. KEGG
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    https://www.kegg.jp/kegg/legal.html
  35. MassBank Europe
  36. Metabolomics Workbench
  37. Nature Chemistry
  38. Nature Synthesis
  39. NMRShiftDB
  40. NORMAN Suspect List Exchange
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    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    Phenylacetaldehyde
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  41. Protein Data Bank in Europe (PDBe)
  42. RCSB Protein Data Bank (RCSB PDB)
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  43. Rhea - Annotated Reactions Database
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    https://www.rhea-db.org/help/license-disclaimer
  44. Springer Nature
  45. SpringerMaterials
  46. Thieme Chemistry
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  47. Wikidata
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  52. GHS Classification (UNECE)
  53. EPA Substance Registry Services
  54. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  55. PATENTSCOPE (WIPO)
  56. NCBI
CONTENTS