Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2018-05-28 23:24:17 UTC
Primary IDFDB009560
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4-Hexadienyl butyrate
Description2,4-Hexadienyl butyrate 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 2,4-Hexadienyl butyrate.
CAS Number16930-93-1
Structure
Thumb
Synonyms
SynonymSource
2,4-Hexadienyl butyric acidGenerator
2,4-Hexadienol butanoateHMDB
2,4-Hexadienol monobutyrateHMDB
Butanoic acid, 2,4-hexadien-1-yl esterHMDB
Butanoic acid, 2,4-hexadienyl esterHMDB
Butyric acid, 2,4-hexadienyl esterHMDB
Butyric acid, 2,4-hexadienyl ester (8ci)HMDB
Hexa-2,4-dienyl butyrateHMDB
Sorbyl butyrateHMDB
Butyric acid, 2,4-hexadienyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP3.15ALOGPS
logP2.71ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.8 m³·mol⁻¹ChemAxon
Polarizability20.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O2
IUPAC name(2E,4E)-hexa-2,4-dien-1-yl butanoate
InChI IdentifierInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
InChI KeyPTJGYWXDEDRLPB-TWTPFVCWSA-N
Isomeric SMILESCCCC(=O)OC\C=C\C=C\C
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
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 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
Predicted GC-MS2,4-Hexadienyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9000000000-c255a85c5aed81e4d206Spectrum
Predicted GC-MS2,4-Hexadienyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9600000000-c5ec08bb27f5992f7867Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9100000000-e28e660a3bde7a3cc469Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-495e02331e100607b478Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-9100000000-4475d53ec41fc0778152Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-8a7bd0ff6df792525036Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-4f3c2a9daf8b23dee035Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-9700000000-ccaff10d82cc6f7bfb3fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-11ac47ea15ecb728389dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uec-9000000000-f2da41d6e1ba017ff849Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-9000000000-16d8086aa259c2aa0694Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057i-9000000000-3c15cf83b08e25e867e3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-9000000000-2f356cf3c027257169cbSpectrum
NMRNot Available
ChemSpider ID5020873
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6537958
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32312
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1614
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026261
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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  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