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, also known as fema 3930, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Hexenyl isovalerate.
CAS Number68698-59-9
Structure
Thumb
Synonyms
SynonymSource
(2E)-Hex-2-en-1-yl 3-methylbutanoateChEBI
(2E)-Hex-2-en-1-yl 3-methylbutyrateChEBI
(2E)-Hex-2-en-1-yl isovalerateChEBI
(2E)-Hex-2-enyl 3-methylbutyrateChEBI
(2E)-Hex-2-enyl isovalerateChEBI
(e)-2-Hexenyl 3-methylbutyrateChEBI
(e)-2-Hexenyl isovalerateChEBI
(e)-Hex-2-en-1-yl 3-methylbutanoateChEBI
(e)-Hex-2-en-1-yl 3-methylbutyrateChEBI
(e)-Hex-2-en-1-yl isovalerateChEBI
(e)-Hex-2-enyl 3-methylbutyrateChEBI
(e)-Hex-2-enyl isovalerateChEBI
FEMA 3930ChEBI
Isovaleric acid trans-2-hexen-1-yl esterChEBI
trans-2-Hexenyl isovalerateChEBI
trans-Hex-2-en-1-yl 3-methylbutyrateChEBI
trans-Hex-2-en-1-yl isovalerateChEBI
trans-Hex-2-enyl 3-methylbutyrateChEBI
trans-Hex-2-enyl isovalerateChEBI
(2E)-Hex-2-en-1-yl 3-methylbutanoic acidGenerator
(2E)-Hex-2-en-1-yl 3-methylbutyric acidGenerator
(2E)-Hex-2-en-1-yl isovaleric acidGenerator
(2E)-Hex-2-enyl 3-methylbutyric acidGenerator
(2E)-Hex-2-enyl isovaleric acidGenerator
(e)-2-Hexenyl 3-methylbutyric acidGenerator
(e)-2-Hexenyl isovaleric acidGenerator
(e)-Hex-2-en-1-yl 3-methylbutanoic acidGenerator
(e)-Hex-2-en-1-yl 3-methylbutyric acidGenerator
(e)-Hex-2-en-1-yl isovaleric acidGenerator
(e)-Hex-2-enyl 3-methylbutyric acidGenerator
(e)-Hex-2-enyl isovaleric acidGenerator
Isovalerate trans-2-hexen-1-yl esterGenerator
trans-2-Hexenyl isovaleric acidGenerator
trans-Hex-2-en-1-yl 3-methylbutyric acidGenerator
trans-Hex-2-en-1-yl isovaleric acidGenerator
trans-Hex-2-enyl 3-methylbutyric acidGenerator
trans-Hex-2-enyl isovaleric acidGenerator
2-Hexenyl isovaleric acidGenerator
(2E)-2-Hexenyl 3-methylbutanoateHMDB
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
(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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Hexenyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-0a4r-9000000000-c29f2a3ae9937e010b9aSpectrum
GC-MS2-Hexenyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-0a4r-9000000000-c29f2a3ae9937e010b9aSpectrum
Predicted GC-MS2-Hexenyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-9100000000-9f64947eb6b02554d339Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9700000000-73e5f5106920af64f7d4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-df2bc60039873638d80bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d08873f40209446fb537Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-8900000000-c3fec4f462fff5821748Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9600000000-7d5937425e611e8d6ce3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-507b68d1e55654c2c361Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-9600000000-6b164eb5b8eadc25b2a4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-7900000000-53a01a5a6eac2cd61f8cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-f58f3d0853080dbe0892Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0543-9000000000-1e1d33f74d2276785f7aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9000000000-0dc74ed5847dcec2149fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d900a31f22b7223d9dfeSpectrum
NMRNot Available
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