Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2018-05-28 23:24:25 UTC
Primary IDFDB009569
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl crotonate
DescriptionIt is used as a food additive .
CAS Number65405-80-3
Structure
Thumb
Synonyms
SynonymSource
cis-3-Hexenyl crotonic acidGenerator
(3E)-3-Hexen-1-yl ester(2E)-2-butenoic acidHMDB
(3E)-3-Hexenyl ester(2E)-2-butenoic acidHMDB
(3Z)-3-Hexen-1-yl ester(2E)-2-butenoic acidHMDB
(3Z)-3-Hexenyl (2Z)-2-butenoateHMDB
(3Z)-3-Hexenyl ester(2E)-2-butenoic acidHMDB
(e)-3-Hexenyl crotonateHMDB
(Z)-3-Hexenyl (e)-2-butenoateHMDB
(Z)-3-Hexenyl crotonateHMDB
cis-3-Hexenyl trans-2-butenoateHMDB
(3e)-3-Hexen-1-yl ester(2e)-2-butenoic acidHMDB
(3e)-3-Hexenyl ester(2e)-2-butenoic acidHMDB
(3Z)-3-Hexen-1-yl ester(2e)-2-butenoic acidHMDB
(3Z)-3-Hexenyl ester(2e)-2-butenoic acidHMDB
(E)-3-Hexenyl crotonatebiospider
(Z)-3-hexenyl (E)-2-butenoatebiospider
2-Butenoic acid, (3E)-3-hexen-1-yl ester, (2E)-biospider
2-Butenoic acid, (3E)-3-hexenyl ester, (2E)-biospider
2-Butenoic acid, (3Z)-3-hexen-1-yl ester, (2E)-biospider
2-butenoic Acid, (3z)-3-hexenyl Ester, (2e)-biospider
cis-3-Hexenyl crotonatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.95ALOGPS
logP3.15ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.93 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H16O2
IUPAC name(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
InChI IdentifierInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
InChI KeyKITGYVIOYOCIIE-QNMAEOQASA-N
Isomeric SMILESCC\C=C/CCOC(=O)\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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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
OntologyShould have ontology for this compound
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9000000000-c727e746c3c867f93a01View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9000000000-c727e746c3c867f93a01View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-6e03b536e82b58d3590dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-2291fc990c0972aa308bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9100000000-e5a8307ae04105f9b18cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frx-9000000000-dce9f235edeb18a638dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9700000000-b485ae3c24cdd1dc8336View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9100000000-1d29fe73e0390deddeecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-9000000000-c0893a61f7bd827690d9View in MoNA
ChemSpider ID17347416
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16220110
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32319
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1652
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1044561
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.
vegetable
  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