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Showing Compound cis-3-Hexenyl tiglate (FDB017577)

Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2015-07-20 23:39:55 UTC
Primary IDFDB017577
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl tiglate
Descriptioncis-3-Hexenyl tiglate 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 cis-3-Hexenyl tiglate.
CAS Number67883-79-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
cis-3-Hexenyl tiglic acidGenerator
(e,Z)-2-Methyl-2-butenoic acid 3-hexenyl esterHMDB
(Z)-3-Hexenyl 2-methylcrotonateHMDB
2-Methyl-(3Z)-3-hexen-1-yl ester(2E)-2-butenoic acidHMDB
2-Methyl-(3Z)-3-hexenyl ester(2E)-2-butenoic acidHMDB
2-Methyl-3-hexenyl ester(e,Z)-2-butenoic acidHMDB
cis-3-Hexenyl-2-methyl-trans-2-butenoateHMDB
cis-Hex-3-ene-1-yl trans-2-methyl-2-butenoateHMDB
FEMA 3931HMDB
(E,Z)-2-Methyl-2-butenoic acid 3-hexenyl esterbiospider
2-Butenoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, (2E)-biospider
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2E)-biospider
2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (E,Z)-biospider
2-Methyl-(3Z)-3-hexen-1-yl ester(2e)-2-butenoic acidHMDB
2-Methyl-(3Z)-3-hexenyl ester(2e)-2-butenoic acidHMDB
cis-3-Hexenyl tiglatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.56ALOGPS
logP3.55ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.28 m³·mol⁻¹ChemAxon
Polarizability21.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18O2
IUPAC name(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
InChI KeyJNWQKXUWZWKUAY-JQEGGOPCSA-N
Isomeric SMILESCC\C=C/CCOC(=O)C(\C)=C\C
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
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
  • 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
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 CompositionC 72.49%; H 9.95%; O 17.56%DFC
Melting Point<25 oC
Boiling PointBp 105°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MScis-3-Hexenyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-fca4c39a00d243515a88Spectrum
Predicted GC-MScis-3-Hexenyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6900000000-f178ec133a9564bb77752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-8e40b3d8aeb6777885f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8c-9000000000-2a9ceb76cec2d21c8ec52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4900000000-a8592de3d31fa82247172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-9200000000-28888571988311de1bde2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-9000000000-24d79d8675a3aa12e2c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3900000000-a73a08cbff081332d3392021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-ed13a12739ba80295aec2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f30fef0bbcfc844c3e4c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9100000000-5a4031d0f75c0b6ca6852021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9000000000-29936bd9439e1ec0bcfc2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-d51cb76310172885f8642021-09-24View Spectrum
NMRNot Available
ChemSpider ID16737344
ChEMBL IDCHEMBL3183070
KEGG Compound IDNot Available
Pubchem Compound ID15461361
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38279
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:KYH57-U
EAFUS ID2272
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002611
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.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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