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Record Information
Version3.6
Creation Date2012-09-11 23:34:31 UTC
Update Date2016-02-11 03:02:53 UTC
HMDB IDHMDB38291
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Propenyl cyclohexanebutanoate
Description2-Propenyl cyclohexanebutanoate is a flavouring ingredient.
Structure
Thumb
Synonyms
ValueSource
2-Propen-1-yl cyclohexanebutyrateHMDB
Allyl 4-cyclohexylbutyrateHMDB
Allyl cyclohexanebutyrateHMDB
Allyl hexahydrophenylbutyrateHMDB
Cyclohexanebutanoic acid, 2-propen-1-yl esterHMDB
Cyclohexanebutanoic acid, 2-propenyl esterHMDB
Cyclohexanebutyric acid, allyl esterHMDB
Chemical FormulaC13H22O2
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
IUPAC Nameprop-2-en-1-yl 4-cyclohexylbutanoate
Traditional Nameprop-2-en-1-yl 4-cyclohexylbutanoate
CAS Registry Number7493-65-4
SMILES
C=CCOC(=O)CCCC1CCCCC1
InChI Identifier
InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2
InChI KeyInChIKey=SIIAEMSHVLJRHI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
Application
  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0031 mg/mLALOGPS
logP4.61ALOGPS
logP3.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.55 m3·mol-1ChemAxon
Polarizability25.52 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB017620
KNApSAcK IDNot Available
Chemspider ID55334
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB38291
Metagene LinkHMDB38291
METLIN IDNot Available
PubChem Compound61405
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.