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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:12 UTC
Update Date2019-07-23 06:34:09 UTC
HMDB IDHMDB0041318
Secondary Accession Numbers
  • HMDB41318
Metabolite Identification
Common NameCinnamyl isovalerate
DescriptionCinnamyl isovalerate, also known as fema 2302, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl isovalerate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cinnamyl isovalerate is a sweet, apple, and cherry tasting compound. Outside of the human body,.
Structure
Data?1563863649
Synonyms
ValueSource
Cinnamyl isovaleric acidGenerator
(2E)-3-Phenyl-2-propenyl 3-methylbutanoateHMDB
3-Methylbutanoic acid 3-phenyl-2-propenyl esterHMDB
3-Phenyl-2-propenyl 3-methylbutanoateHMDB
3-Phenylallyl 3-methylbutanoateHMDB
3-Phenylallyl isovalerateHMDB
Butanoic acid, 3-methyl-, 3-phenyl-2-propen-1-yl esterHMDB
Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl esterHMDB
Cinnamyl 3-methyl butyrateHMDB
Cinnamyl 3-methylbutanoateHMDB
Cinnamyl isovalerianateHMDB
FEMA 2302HMDB
Isovaleric acid, cinnamyl esterHMDB
Isovaleric acid, cinnamyl ester (6ci,7ci,8ci)HMDB
trans-Cinnamyl isovalerateHMDB
(2Z)-3-Phenylprop-2-en-1-yl 3-methylbutanoic acidGenerator
Cinnamyl isovalerateMeSH
Chemical FormulaC14H18O2
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl 3-methylbutanoate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl 3-methylbutanoate
CAS Registry Number140-27-2
SMILES
CC(C)CC(=O)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6-
InChI KeyFOCMOGKCPPTERB-TWGQIWQCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

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 Solubility0.015 g/LALOGPS
logP4.31ALOGPS
logP3.69ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.12 m³·mol⁻¹ChemAxon
Polarizability25.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-066u-9700000000-87741e7968bc7b00fdaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6690000000-17163ef0ed500897d578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9700000000-7369e698cef0f636ecc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-faa734c75b65d041ec17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-7590000000-0f5dd8544385ec8a062bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-6910000000-6e6495d90dae38e23fa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-9500000000-2e9fc37ab1e00fc89711Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021237
KNApSAcK IDC00036094
Chemspider ID21427414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24884265
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .