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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:57 UTC
Update Date2019-07-23 06:20:37 UTC
HMDB IDHMDB0036207
Secondary Accession Numbers
  • HMDB36207
Metabolite Identification
Common Namealpha-Amylcinnamyl acetate
Descriptionalpha-Amylcinnamyl acetate is a flavouring ingredien
Structure
Data?1563862837
Synonyms
ValueSource
(2Z)-2-Pentyl-3-phenyl-2-propenyl acetateHMDB
1-Heptanol, 2-(phenylmethylene)-, 1-acetateHMDB
1-Heptanol, 2-(phenylmethylene)-, acetateHMDB
1-Heptanol, 2-benzylidene-, acetateHMDB
1-Heptanol, 2-benzylidene-, acetate (8ci)HMDB
2-(Phenylmethylene)-1-heptanol acetateHMDB
2-(Phenylmethylene)-1-heptyl acetateHMDB
2-(Phenylmethylene)heptyl acetateHMDB
2-Benzylidene-1-heptanol acetateHMDB
2-Benzylidene-1-heptyl acetateHMDB
a-Amylcinnamyl acetateHMDB
alpha-Amyl-beta-phenylacryl acetateHMDB
alpha-N-Amyl cinnamyl acetateHMDB
alpha-N-Amyl-beta-phenylacryl acetateHMDB
alpha-Pentyl cinnamyl acetateHMDB
alpha-Pentylcinnamyl acetateHMDB
Amyl cinnamic acetateHMDB
Cinnamyl alcohol, alpha-pentyl-, acetateHMDB
FEMA 2064HMDB
Chemical FormulaC16H22O2
Average Molecular Weight246.3447
Monoisotopic Molecular Weight246.161979948
IUPAC Name(2Z)-2-(phenylmethylidene)heptyl acetate
Traditional Name(2Z)-2-(phenylmethylidene)heptyl acetate
CAS Registry Number7493-78-9
SMILES
CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-
InChI KeyCMJSVJIGLBDCME-VBKFSLOCSA-N
Chemical Taxonomy
DescriptionThis compound 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 Solubility0.0028 g/LALOGPS
logP4.94ALOGPS
logP4.28ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity75.03 m³·mol⁻¹ChemAxon
Polarizability29.54 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, Positivesplash10-0006-9400000000-fbf48ebdd44e8ba6da2eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3890000000-99858d5e1889476f6350JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-7910000000-50b2ff7915da83ef250fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-979dc80f98f5f6b042f4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3090000000-718d2f4ae8e6a4cc11e7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9250000000-bc46b9b0ddfa7c880d1aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9310000000-fe9fbf40ae595b8f1310JSpectraViewer | 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 IDFDB015065
KNApSAcK IDNot Available
Chemspider ID4522166
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5371723
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .