Record Information
Version1.0
Creation date2010-04-08 22:10:31 UTC
Update date2018-01-23 19:26:30 UTC
Primary IDFDB013094
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hexenyl butanoate
DescriptionFlavouring agent. 2-Hexenyl butanoate is found in highbush blueberry.
CAS Number53398-83-7
Structure
Thumb
Synonyms
SynonymSource
2-Hexenyl butanoic acidGenerator
(2E)-2-Hexenyl butyrateHMDB
(e)-2-Hexen-1-ol, butanoateHMDB
(e)-2-Hexenyl butanoateHMDB
(e)-2-Hexenyl butyrateHMDB
2-Hexenyl ester(Z)-butanoic acidHMDB
FEMA 3926HMDB
trans-2-Hexenyl butanoateHMDB
trans-2-Hexenyl butyrateHMDB
trans-2-Hexenyl N-butyrateHMDB
trans-2-HEXENYLBUTYRATEHMDB
(e)-2-Hexenyl butyric acidGenerator
(E)-2-Hexen-1-ol, butanoatebiospider
(E)-2-hexenyl butanoatebiospider
(E)-2-hexenyl butyratebiospider
2-Hexenyl butanoatedb_source
Butanoic Acid, 2-hexenyl Ester, (z)-biospider
trans-2-Hexenyl n-butyratebiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBp 190°DFC
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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-6614b9e4dedf9d8304caView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-6614b9e4dedf9d8304caView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gl-9100000000-7dc96cbf729eb1adc16fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9700000000-d9bfeec3622ea5da2ec7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9100000000-1385fa93611a6ddbc0a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-bb60da36cb62f72a4e55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9600000000-50e37b36e55c95d124a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9100000000-75d2ad3ff9f83bae8759View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-2e0ff834e4a91efcf0a5View in MoNA
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
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
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.
orchid
  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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  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.
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).