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Geranyl heptanoate

PubChem CID
6450452
Structure
Geranyl heptanoate_small.png
Geranyl heptanoate_3D_Structure.png
Molecular Formula
Synonyms
  • Geranyl heptanoate
  • 73019-15-5
  • geranyl-n-heptanoate
  • [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
  • (E)-3,7-Dimethyl-2,6-octadienyl heptanoate
Molecular Weight
266.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-29
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Geranyl heptanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NSMHPPLPBQPIQJ-DTQAZKPQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C17H30O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Lipid Maps ID (LM_ID)

2.3.5 Metabolomics Workbench ID

2.3.6 Nikkaji Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
266.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.9
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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
266.224580195 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
266.224580195 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
296
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
1
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 Collision Cross Section

166.47 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]

3.2.2 Kovats Retention Index

Standard non-polar
1824, 1827, 1835, 1820, 1820, 1826, 1831, 1826, 1810, 1828
Semi-standard non-polar
1855, 1857
Standard polar
2138, 2157

3.3 Chemical Classes

3.3.1 Lipids

Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI M-80B
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

69 99.99

41 64.03

93 60.41

68 56.49

43 40.31

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 2
NIST Number
412546
Library
Main library
Total Peaks
68
m/z Top Peak
69
m/z 2nd Highest
68
m/z 3rd Highest
93
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: INACTIVE

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 LIPID MAPS Classification

10.2 ChemIDplus

10.3 NORMAN Suspect List Exchange Classification

10.4 CCSBase Classification

10.5 EPA DSSTox Classification

10.6 EPA TSCA and CDR Classification

10.7 EPA Substance Registry Services Tree

10.8 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. 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. ChemIDplus
    Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0073019155
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
    https://comptox.epa.gov/dashboard/DTXSID00888360
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. 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
    Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
    https://echa.europa.eu/substance-information/-/substanceinfo/100.128.665
  6. CCSbase
    CCSbase Classification
    https://ccsbase.net/
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  9. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  10. 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
    Heptanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
    http://www.nist.gov/srd/nist1a.cfm
  11. Metabolomics Workbench
  12. Springer Nature
  13. Wikidata
  14. PubChem
  15. 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/
  16. EPA Substance Registry Services
  17. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  18. PATENTSCOPE (WIPO)
CONTENTS