An official website of the United States government

2-Hydroxy-2-methylpropiophenone

PubChem CID
81984
Structure
2-Hydroxy-2-methylpropiophenone_small.png
2-Hydroxy-2-methylpropiophenone_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Hydroxy-2-methylpropiophenone
  • 7473-98-5
  • 2-hydroxy-2-methyl-1-phenylpropan-1-one
  • benzoyl isopropanol
  • 1-Propanone, 2-hydroxy-2-methyl-1-phenyl-
Molecular Weight
164.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Hydroxy-2-methylpropiophenone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-2-methyl-1-phenylpropan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

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

2.2 Molecular Formula

C10H12O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

7473-98-5

2.3.2 Deprecated CAS

1245266-91-4, 126038-32-2, 1266684-64-3, 2228828-75-7, 2493119-98-3, 71833-40-4, 75718-48-8
1245266-91-4, 1266684-64-3, 71833-40-4, 75718-48-8

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 Nikkaji Number

2.3.8 NSC Number

2.3.9 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

2-hydroxy-2-methylpropiophenone

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
164.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
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
164.083729621 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
164.083729621 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
167
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

NKRA; Liquid

3.2.2 Kovats Retention Index

Semi-standard non-polar
1278

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
405655
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.1.2 13C NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
405655
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 8
View All
Authors
Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
Instrument
Bruker 450 GC coupled to maXis Impact
Instrument Type
GC-APCI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
APCI
Collision Energy
10 eV
Fragmentation Mode
CID
Column Name
Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
Retention Time
10.450 min
Precursor m/z
165.091
Precursor Adduct
[M+H]+
Top 5 Peaks

119.0849 999

147.0818 440

129.0702 77

165.0918 31

148.0858 25

Thumbnail
Thumbnail
License
CC BY
2 of 8
View All
Authors
Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
Instrument
Bruker 450 GC coupled to maXis Impact
Instrument Type
GC-APCI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
APCI
Collision Energy
20 eV
Fragmentation Mode
CID
Column Name
Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
Retention Time
10.431 min
Precursor m/z
165.091
Precursor Adduct
[M+H]+
Top 5 Peaks

119.0852 999

129.0698 586

147.0797 128

128.0629 112

91.0532 106

Thumbnail
Thumbnail
License
CC BY

4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
Neat
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
405655
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.3.2 ATR-IR Spectra

1 of 2
Instrument Name
PerkinElmer SpectrumTwo
Technique
ATR-IR
Copyright
Copyright © 2013-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Sample
Aldrich
Catalog Number
405655
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 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

7.1.1 Industry Uses

  • Photosensitive agent
  • Paint additives and coating additives not described by other categories
  • Not Known or Reasonably Ascertainable

7.1.2 Consumer Uses

  • Photosensitive agent
  • Paint additives and coating additives not described by other categories
  • Not Known or Reasonably Ascertainable

7.2 U.S. Production

Aggregated Product Volume

2019: 100,000 - <500,000 lb

2018: 500,000 - <1,000,000 lb

2017: 500,000 - <1,000,000 lb

2016: 500,000 - <1,000,000 lb

7.3 General Manufacturing Information

Industry Processing Sectors
  • Adhesive Manufacturing
  • Paint and Coating Manufacturing
  • Printing Ink Manufacturing
  • Not Known or Reasonably Ascertainable
  • Printing and Related Support Activities
EPA TSCA Commercial Activity Status
1-Propanone, 2-hydroxy-2-methyl-1-phenyl-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Note
Pictograms displayed are for 99.2% (1008 of 1016) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 0.8% (8 of 1016) of reports.
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements

H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]

H400 (28.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410 (22%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

H412 (28.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P264, P270, P273, P301+P317, P330, P391, 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 1016 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 8 of 1016 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 20 notifications provided by 1008 of 1016 reports by companies with hazard statement code(s).

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.

8.1.2 Hazard Classes and Categories

Acute Tox. 4 (98.9%)

Aquatic Acute 1 (28.5%)

Aquatic Chronic 1 (22%)

Aquatic Chronic 3 (28.6%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1-Propanone, 2-hydroxy-2-methyl-1-phenyl-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
1-Propanone, 2-hydroxy-2-methyl-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

9 Toxicity

9.1 Toxicological Information

9.1.1 Acute Effects

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Springer Nature References

10.4 Thieme References

10.5 Wiley References

10.6 Chemical Co-Occurrences in Literature

10.7 Chemical-Gene Co-Occurrences in Literature

10.8 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Biological Test Results

12.1 BioAssay Results

13 Classification

13.1 MeSH Tree

13.2 ChemIDplus

13.3 UN GHS Classification

13.4 EPA CPDat Classification

13.5 NORMAN Suspect List Exchange Classification

13.6 EPA DSSTox Classification

13.7 EPA TSCA and CDR Classification

13.8 EPA Substance Registry Services Tree

13.9 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    1-Propanone, 2-hydroxy-2-methyl-1-phenyl-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-Hydroxy-2-methyl-1-phenylpropan-1-one
    https://commonchemistry.cas.org/detail?cas_rn=7473-98-5
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  5. EPA Chemical Data Reporting (CDR)
    LICENSE
    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
    https://www.epa.gov/web-policies-and-procedures/epa-disclaimers#copyright
    1-Propanone, 2-hydroxy-2-methyl-1-phenyl-
    https://www.epa.gov/chemical-data-reporting
  6. EPA Chemicals under the TSCA
    1-Propanone, 2-hydroxy-2-methyl-1-phenyl-
    https://www.epa.gov/chemicals-under-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
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    2-hydroxy-2-methylpropiophenone
    https://chem.echa.europa.eu/100.028.429
  9. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  10. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  11. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  12. EPA Chemical and Products Database (CPDat)
  13. Japan Chemical Substance Dictionary (Nikkaji)
  14. MassBank Europe
  15. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2-Hydroxy-iso-butyrophenone
    http://www.nist.gov/srd/nist1a.cfm
  16. SpectraBase
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/JG8ryPiv0i0
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/2p8nlDI9E9Y
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/HyAZbb5JCdJ
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/EwgNyD7YCoO
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/6fWFaBcofRv
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/HyBn8WxBcVz
    2-Hydroxy-2-methylpropiophenone
    https://spectrabase.com/spectrum/GHrxoOvVCfn
  17. Springer Nature
  18. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  19. Wikidata
  20. Wiley
  21. PubChem
  22. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    2-hydroxy-2-methylpropiophenone
    https://www.ncbi.nlm.nih.gov/mesh/67492094
  23. GHS Classification (UNECE)
  24. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  25. EPA Substance Registry Services
  26. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  27. PATENTSCOPE (WIPO)
CONTENTS