Record Information
Version1.0
Creation date2010-04-08 22:10:31 UTC
Update date2019-11-26 03:07:58 UTC
Primary IDFDB013094
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexenyl butanoate
Description2-Hexenyl butanoate 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 butanoate.
CAS Number53398-83-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.28ALOGPS
logP3.07ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.68 m³·mol⁻¹ChemAxon
Polarizability20.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name(2E)-hex-2-en-1-yl butanoate
InChI IdentifierInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChI KeyPCGACKLJNBBQGM-VOTSOKGWSA-N
Isomeric SMILESCCC\C=C\COC(=O)CCC
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Hexenyl butanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-6614b9e4dedf9d8304caSpectrum
GC-MS2-Hexenyl butanoate, non-derivatized, GC-MS Spectrumsplash10-00dl-9000000000-6614b9e4dedf9d8304caSpectrum
Predicted GC-MS2-Hexenyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00gl-9100000000-7dc96cbf729eb1adc16fSpectrum
Predicted GC-MS2-Hexenyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9700000000-d9bfeec3622ea5da2ec72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-1385fa93611a6ddbc0a82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-bb60da36cb62f72a4e552016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9600000000-50e37b36e55c95d124a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9100000000-75d2ad3ff9f83bae87592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-2e0ff834e4a91efcf0a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053u-9000000000-a1c5aefd2ba9dba7f6862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-372c53acbc3048c821b62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-69a4a9bc438bfcc48c8c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-9400000000-195f8d58bff7814deb0b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-6f4f78a084f216a399b62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066u-9000000000-a47870f64c4f74830e982021-09-23View Spectrum
NMRNot Available
ChemSpider ID4509341
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352461
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34581
CRC / DFC (Dictionary of Food Compounds) IDCPH40-P:HOM48-S
EAFUS ID1651
Dr. Duke IDBUTYRIC-ACID-HEX-TRANS-2-ENYL-ESTER
BIGG IDNot Available
KNApSAcK IDC00035767
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026691
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).