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Showing Compound trans-2-Hexenyl 2-methylbutyrate (FDB010404)

Record Information
Version1.0
Creation date2010-04-08 22:09:06 UTC
Update date2018-05-28 23:27:50 UTC
Primary IDFDB010404
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans-2-Hexenyl 2-methylbutyrate
Descriptiontrans-2-Hexenyl 2-methylbutyrate 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 significant number of articles have been published on trans-2-Hexenyl 2-methylbutyrate.
CAS Number94089-01-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
trans-2-Hexenyl 2-methylbutyric acidGenerator
(e)-2-Hexenyl 2-methylbutyrateHMDB
(e)-Hex-2-enyl 2-methylbutyrateHMDB
trans-2-Hexenyl 2-methylbutanoateHMDB
(E)-2-Hexenyl 2-methylbutyratebiospider
(E)-Hex-2-enyl 2-methylbutyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.85ALOGPS
logP3.62ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.25 m³·mol⁻¹ChemAxon
Polarizability22.57 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 2-methylbutanoate
InChI IdentifierInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChI KeySXJKRFLZGRFPBD-BQYQJAHWSA-N
Isomeric SMILESCCC\C=C\COC(=O)C(C)CC
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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MStrans-2-Hexenyl 2-methylbutyrate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-1fc04ce24b13844e373aSpectrum
GC-MStrans-2-Hexenyl 2-methylbutyrate, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-1fc04ce24b13844e373aSpectrum
Predicted GC-MStrans-2-Hexenyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053i-9100000000-f6b99da6b71c7962ae1aSpectrum
Predicted GC-MStrans-2-Hexenyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MStrans-2-Hexenyl 2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9800000000-97ad4a54cd3d1711157a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-faad96331353d755879e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-9000000000-a74f75aed0a5e207462b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-b8ae2aa559e122a2be0f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-6900000000-6fc93ddb650280c720412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-9100000000-13af1e06e514ae32b95f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a5i-9100000000-ff4cd7fd9d7a04d4b9a02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-3d828a33db67eef8ec122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-09ec5dfb8bb68bc5b0712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-2900000000-0b1956571126f4479ec62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-06c72e54a599bdedea2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9200000000-6b9baa6113110df0969f2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4509339
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352459
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32534
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3709
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1470981
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
fruity
  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