Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2015-07-20 23:39:51 UTC
Primary IDFDB017572
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexenyl isovalerate
Description2-Hexenyl isovalerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Hexenyl isovalerate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number68698-59-9
Structure
Thumb
Synonyms
SynonymSource
2-Hexenyl isovaleric acidGenerator
(2E)-2-Hexenyl 3-methylbutanoateHMDB
(e)-2-Hexenyl isovalerateHMDB
(e)-Hex-2-enyl isovalerateHMDB
3-Methyl-2-hexenyl ester(e)-butanoic acidHMDB
Butanoic acid, 3-methyl-, (2E)-2-hexen-1-yl esterHMDB
Butanoic acid, 3-methyl-, (2E)-2-hexenyl esterHMDB
FEMA 3930HMDB
trans-2-Hexenyl isovalerateHMDB
(E)-2-Hexenyl isovaleratebiospider
(E)-Hex-2-enyl isovaleratebiospider
2-Hexenyl isovaleratedb_source
Butanoic acid, 3-methyl-, 2-hexenyl ester, (E)-biospider
Trans-2-hexenyl Isovaleratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.77ALOGPS
logP3.36ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability22.49 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O2
IUPAC name(2E)-hex-2-en-1-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChI KeySAVRWHQEMHIAEB-VOTSOKGWSA-N
Isomeric SMILESCCC\C=C\COC(=O)CC(C)C
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-c29f2a3ae9937e010b9aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-c29f2a3ae9937e010b9aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9100000000-9f64947eb6b02554d339JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9700000000-73e5f5106920af64f7d4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-df2bc60039873638d80bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d08873f40209446fb537JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-8900000000-c3fec4f462fff5821748JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9600000000-7d5937425e611e8d6ce3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-507b68d1e55654c2c361JSpectraViewer
ChemSpider ID4509340
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352460
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38274
CRC / DFC (Dictionary of Food Compounds) IDCPH40-P:KYH50-N
EAFUS ID1658
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026911
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
green
  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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape
  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