(Z)-3-HEXENYL PROPIONATE (CHEM005989)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:08:50 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM005989
Identification
Common Name(Z)-3-HEXENYL PROPIONATE
ClassSmall Molecule
Descriptioncis-3-Hexenyl propanoate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). cis-3-Hexenyl propanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). cis-3-Hexenyl propanoate is used as a food additive (EAFUS: Everything Added to Food in the United States). cis-3-Hexenyl propanoate is an apple-, fresh-, and fruity-tasting compound found in fruits, herbs, spices, and tea, which makes cis-3-hexenyl propanoate a potential biomarker for the consumption of these food products. cis-3-Hexenyl propanoate is present in thyme, black tea, and mango and is a flavouring ingredient in baked goods, candies, etc.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
cis-3-Hexenyl propanoic acidGenerator
(3Z)-3-Hexenyl propionateHMDB
(Z)-3-Hexen-1-ol, propanoateHMDB
(Z)-3-Hexenyl propanoateHMDB
(Z)-3-Hexenyl propionateHMDB
(Z)-Hex-3-enyl propionateHMDB
1-Propanoate(3Z)-3-hexen-1-olHMDB
3-Hexenyl propionateHMDB
beta ,Laquo gammaraquo -hexenyl propanoate, cisHMDB
beta,gamma-Hexenyl propanoateHMDB
cis-3-Hexenyl N-propionateHMDB
cis-3-Hexenyl propionateHMDB
cis-beta -Hexenyl propionateHMDB
cis-beta-Hexenyl propionateHMDB
FEMA 3933HMDB
Is-3-hexenyl N-propionateHMDB
Propanoate(3Z)-3-hexen-1-olHMDB
Propanoate(Z)-3-hexen-1-olHMDB
Propanoic acid, (Z)-3-hexenyl esterHMDB
Propionate(Z)-3-hexen-1-olHMDB
Propionic acid cis-3-hexenyl esterHMDB
(3Z)-Hex-3-en-1-yl propanoic acidHMDB
Hex-cis-3-enyl propionic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Mass156.222 g/mol
Monoisotopic Mass156.115 g/mol
CAS Registry Number33467-74-2
IUPAC Name(3Z)-hex-3-en-1-yl propanoate
Traditional Name(3Z)-hex-3-en-1-yl propanoate
SMILESCC\C=C/CCOC(=O)CC
InChI IdentifierInChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChI KeyLGTLDEUQCOJGFP-WAYWQWQTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP2.74ALOGPS
logP2.47ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.23 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9000000000-113566c588d8678c8221Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0arr-9000000000-113566c588d8678c8221Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-875ce5a040a461887480Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7900000000-b2a72bdd27c5d789b4e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9100000000-24c0e9d6571aa302eb89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5684bf961afaf3ac457eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9700000000-e18c9124e01ba5090dfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-74e250270c45971a08a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b00d310af5745b23e9d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fs-9200000000-91a7bdf869590a7d328bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-204f0f5643623000282aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0603-9000000000-89352523104172ff3f03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-9000000000-e3ae63841aa9c4f57a06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-fd1bd0f850efa172a0c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-93ec6f12da9729247455Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038275
FooDB IDFDB004501
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4517144
ChEBI IDNot Available
PubChem Compound ID5365049
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.