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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, also known as 2-benzylidene-1-heptyl isovalerate or fema 2067, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. alpha-Amylcinnamyl isovalerate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862837
Synonyms
ValueSource
a-Amylcinnamyl isovalerateGenerator
a-Amylcinnamyl isovaleric acidGenerator
alpha-Amylcinnamyl isovaleric acidGenerator
Α-amylcinnamyl isovalerateGenerator
Α-amylcinnamyl isovaleric acidGenerator
2-(Phenylmethylene)heptyl 3-methylbutanoateHMDB
2-Benzylidene-1-heptyl isovalerateHMDB
2-Benzylideneheptyl 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
(2Z)-2-(Phenylmethylidene)heptyl 3-methylbutanoic acidGenerator
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
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
  • Benzenoid
  • Monocyclic benzene moiety
  • 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

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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9210000000-6125da8cc84c15a2bbfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6690000000-91565fb9e14affbdb656Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9410000000-9eae2515e3c9c2be757cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-70315fce65cd0a00a839Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6190000000-5f5c05c317b5aaeebb86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8i-9650000000-14a3b4015adb2a930b9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pir-9400000000-ad3a67b9c334eeaab1f0Spectrum
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 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
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.. .