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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:50 UTC
Update Date2019-07-23 06:20:37 UTC
HMDB IDHMDB0036205
Secondary Accession Numbers
  • HMDB36205
Metabolite Identification
Common Namealpha-Amylcinnamyl isovalerate
Descriptionalpha-Amylcinnamyl isovalerate is a flavouring ingredien
Structure
Data?1563862837
Synonyms
ValueSource
2-(Phenylmethylene)heptyl 3-methylbutanoateHMDB
2-Benzylidene-1-heptyl isovalerateHMDB
2-Benzylideneheptyl isovalerateHMDB
a-Amylcinnamyl isovalerateHMDB
alpha-Amyl-beta-phenylacryl 3-methylbutanoateHMDB
alpha-Amylcinnamyl isovalerianateHMDB
alpha-Pentylcinnamyl isovalerateHMDB
Butanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl esterHMDB
FEMA 2067HMDB
Isovaleric acid, beta-pentylcinnamyl esterHMDB
Chemical FormulaC19H28O2
Average Molecular Weight288.4244
Monoisotopic Molecular Weight288.20893014
IUPAC Name(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate
Traditional Name(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate
CAS Registry Number7493-80-3
SMILES
CCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-
InChI KeyRNKTVAMGERKTEZ-JXAWBTAJSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropenes
Direct ParentPhenylpropenes
Alternative Parents
Substituents
  • Phenylpropene
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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 Solubility0.00099 g/LALOGPS
logP5.87ALOGPS
logP5.71ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity88.81 m³·mol⁻¹ChemAxon
Polarizability35.43 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9210000000-6125da8cc84c15a2bbfbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6690000000-91565fb9e14affbdb656JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9410000000-9eae2515e3c9c2be757cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-70315fce65cd0a00a839JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6190000000-5f5c05c317b5aaeebb86JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8i-9650000000-14a3b4015adb2a930b9cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pir-9400000000-ad3a67b9c334eeaab1f0JSpectraViewer | MoNA
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
FoodDB IDFDB015063
KNApSAcK IDNot Available
Chemspider ID4940527
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435835
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.. .