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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:53 UTC
Update Date2019-07-23 06:20:37 UTC
HMDB IDHMDB0036206
Secondary Accession Numbers
  • HMDB36206
Metabolite Identification
Common Namealpha-Amylcinnamyl formate
Descriptionalpha-Amylcinnamyl formate, also known as a-amylcinnamyl formic acid or 2-benzylidene-1-heptyl formate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. alpha-Amylcinnamyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Amylcinnamyl formate is a sweet, green, and herbal tasting compound. Outside of the human body,.
Structure
Data?1563862837
Synonyms
ValueSource
a-Amylcinnamyl formateGenerator
a-Amylcinnamyl formic acidGenerator
alpha-Amylcinnamyl formic acidGenerator
Α-amylcinnamyl formateGenerator
Α-amylcinnamyl formic acidGenerator
1-Heptanol, 2-(phenylmethylene)-, formateHMDB
1-Heptanol, 2-benzylidene-, formateHMDB
2-(Phenylmethylene)-1-heptyl formateHMDB
2-(Phenylmethylene)heptyl formateHMDB
2-Benzylidene-1-heptyl formateHMDB
alpha-Amyl-beta-phenylacryl isovalerateHMDB
alpha-Pentylcinnamyl formateHMDB
FEMA 2066HMDB
(2Z)-2-(Phenylmethylidene)heptyl formic acidGenerator
Chemical FormulaC15H20O2
Average Molecular Weight232.3181
Monoisotopic Molecular Weight232.146329884
IUPAC Name(2Z)-2-(phenylmethylidene)heptyl formate
Traditional Name(2Z)-2-(phenylmethylidene)heptyl formate
CAS Registry Number7493-79-0
SMILES
CCCCC\C(COC=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-
InChI KeyAWNFWGNFOOJDNO-PTNGSMBKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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 Solubility0.0059 g/LALOGPS
logP4.62ALOGPS
logP4.23ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.54 m³·mol⁻¹ChemAxon
Polarizability27.56 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, Positivesplash10-0a4u-9700000000-a0b8be2f416e5a13ec1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-3980000000-89c64c5d884fadc99a5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-7910000000-4081e6d1a67dfdc43357Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9400000000-dca31e947d29142a4422Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-e3460f5975b698594186Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-6390000000-99c19c0ed44223b0d829Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-7fb6916b37c86dbd3c32Spectrum
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 IDFDB015064
KNApSAcK IDNot Available
Chemspider ID4940526
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435834
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.. .