Geranyl heptanoate
PubChem CID
6450452
Structure
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
Chemical Structure Depiction
[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
NSMHPPLPBQPIQJ-DTQAZKPQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C17H30O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Geranyl heptanoate
- 73019-15-5
- geranyl-n-heptanoate
- [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
- (E)-3,7-Dimethyl-2,6-octadienyl heptanoate
- Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
- Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
- WE(8:2(2E,6E)(3Me,7Me)/7:0)
- SCHEMBL7707399
- SCHEMBL7707401
- DTXSID00888360
- Heptanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- LMFA07010619
- FA(17:2)
- Q67879900
Property Name
Property Value
Reference
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)
166.47 Ų [M-H]- [CCS Type: TIMS; Method: single field calibrated]
Standard non-polar
1824, 1827, 1835, 1820, 1820, 1826, 1831, 1826, 1810, 1828
Semi-standard non-polar
1855, 1857
Standard polar
2138, 2157
Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
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
License
CC BY-NC-SA
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
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
EPA TSCA Commercial Activity Status
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester: INACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NSMHPPLPBQPIQJ-DTQAZKPQSA-N
- CAS Common ChemistryLICENSEThe 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/Geranyl heptanoatehttps://commonchemistry.cas.org/detail?cas_rn=73019-15-5
- ChemIDplusHeptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0073019155ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCAHeptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSToxHeptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterhttps://comptox.epa.gov/dashboard/DTXSID00888360CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse 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-noticeHeptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterhttps://echa.europa.eu/substance-information/-/substanceinfo/100.128.665
- CCSbaseCCSbase Classificationhttps://ccsbase.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license(E)-3,7-DIMETHYL-2,6-OCTADIENYL HEPTANOATEhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27NSMHPPLPBQPIQJ-DTQAZKPQSA-N%27)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawHeptanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-http://www.nist.gov/srd/nist1a.cfm
- Metabolomics Workbench(E)-3,7-Dimethyl-2,6-octadienyl heptanoatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4264
- Springer Nature
- Wikidatageranyl-n-heptanoatehttps://www.wikidata.org/wiki/Q67879900
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396141053https://pubchem.ncbi.nlm.nih.gov/substance/396141053
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