Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2019-11-26 02:54:45 UTC
Primary IDFDB000412
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl hexanoate
DescriptionGeranyl hexanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Geranyl hexanoate.
CAS Number10032-02-7
Structure
Thumb
Synonyms
SynonymSource
Geranyl hexanoic acidGenerator
(2E)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB
(e)-3,7-Dimethylocta-2,6-dien-1-yl N-hexanoateHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-hexanoic acidHMDB
3,7-Dimethyl-hexanoate(e)-2,6-octadien-1-olHMDB
3,7-Dimethylocta-2,6-dien-1-yl ester(e)-hexanoic acidHMDB
FEMA 2515HMDB
Geranyl caproateHMDB
Geranyl N-hexanoateHMDB
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl esterHMDB
Neryl caproateHMDB
Neryl hexanoateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl hexanoateHMDB
(Z)-3,7-Dimethyl-2,6-octadienyl hexanoic acidGenerator
(E)-3,7-Dimethylocta-2,6-dien-1-yl n-hexanoatebiospider
2,6-Octadien-1-ol, 3,7-dimethyl-, hexanoate, (E)-biospider
3,7-Dimethyl-2,6-octadien-1-yl hexanoate, trans-biospider
3,7-Dimethyl-2,6-octadienyl hexanoate, (E)-biospider
Geranyl hexanoatedb_source
Geranyl n-hexanoatebiospider
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-biospider
Hexanoic acid, 3,7-dimethylocta-2,6-dien-1-yl ester, (E)-biospider
Predicted PropertiesNot Available
Chemical FormulaC16H28O2
IUPAC name
InChI IdentifierInChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-
InChI KeyARVSCQUZFFSNKF-QINSGFPZSA-N
Isomeric SMILESCCCCCC(=O)OC\C=C(\C)CCC=C(C)C
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
Classification
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.14%; H 11.18%; O 12.68%DFC
Melting PointNot Available
Boiling PointBp 290°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.54 0.89DFC
Refractive Indexn20D 1.4500DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID20122200
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12571389
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29351
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:BBY17-P
EAFUS ID1473
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016691
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference