Record Information
Version1.0
Creation date2010-04-08 22:04:33 UTC
Update date2019-11-27 17:02:36 UTC
Primary IDFDB000412
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl hexanoate
Description(Z)-3,7-Dimethyl-2,6-octadienyl hexanoate, also known as (z)-3,7-dimethyl-2,6-octadienyl hexanoate or (z)-3,7-dimethyl-2,6-octadienyl hexanoate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol (Z)-3,7-Dimethyl-2,6-octadienyl hexanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number10032-02-7
Structure
Thumb
Synonyms
SynonymSource
(Z)-3,7-Dimethyl-2,6-octadienyl 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
(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 Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP5.9ALOGPS
logP4.98ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity78.76 m³·mol⁻¹ChemAxon
Polarizability31.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H28O2
IUPAC name(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9100000000-14dc62fff3ebd1344615View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9100000000-14dc62fff3ebd1344615View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n0-9710000000-078c64f44658809006fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-6890000000-b525fc40a381e625496dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-9400000000-100284476e9b34d01d78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9100000000-f8516990d6c1fe74a824View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-6690000000-e2e8912f2dbb25d5077fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-5910000000-ffb60532bff1d0e2a35fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bd-9700000000-1b62b55a38eb09eb33edView in MoNA
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