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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:57 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036207
Secondary Accession Numbers
  • HMDB36207
Metabolite Identification
Common Namealpha-Amylcinnamyl acetate
Descriptionalpha-Amylcinnamyl acetate, also known as a-amylcinnamyl acetic acid, 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 acetate is a balsam, chocolate, and cinnamyl tasting compound. Based on a literature review very few articles have been published on alpha-Amylcinnamyl acetate.
Structure
Data?1563862837
Synonyms
ValueSource
a-Amylcinnamyl acetateGenerator
a-Amylcinnamyl acetic acidGenerator
alpha-Amylcinnamyl acetic acidGenerator
Α-amylcinnamyl acetateGenerator
Α-amylcinnamyl acetic acidGenerator
(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
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
(2Z)-2-(Phenylmethylidene)heptyl acetic acidGenerator
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
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point353.00 to 354.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.66 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.090The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+160.64831661259
DarkChem[M-H]-157.63131661259
DeepCCS[M+H]+168.49530932474
DeepCCS[M-H]-166.13730932474
DeepCCS[M-2H]-199.02530932474
DeepCCS[M+Na]+174.58830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-Amylcinnamyl acetateCCCCC\C(COC(C)=O)=C\C1=CC=CC=C12441.6Standard polar33892256
alpha-Amylcinnamyl acetateCCCCC\C(COC(C)=O)=C\C1=CC=CC=C11825.1Standard non polar33892256
alpha-Amylcinnamyl acetateCCCCC\C(COC(C)=O)=C\C1=CC=CC=C11852.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Amylcinnamyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-fbf48ebdd44e8ba6da2e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Amylcinnamyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Positive-QTOFsplash10-000b-3890000000-99858d5e1889476f63502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Positive-QTOFsplash10-052r-7910000000-50b2ff7915da83ef250f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Positive-QTOFsplash10-052f-9300000000-979dc80f98f5f6b042f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Negative-QTOFsplash10-0002-3090000000-718d2f4ae8e6a4cc11e72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Negative-QTOFsplash10-0a4j-9250000000-bc46b9b0ddfa7c880d1a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Negative-QTOFsplash10-0a4l-9310000000-fe9fbf40ae595b8f13102016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Positive-QTOFsplash10-000b-0950000000-48e940a6e45d5e8db9382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Positive-QTOFsplash10-00ko-4900000000-1967f087529a3394aa0d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Positive-QTOFsplash10-0006-6900000000-2687ccf51ba88b04ec4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Negative-QTOFsplash10-0a4i-9440000000-2c4e021725ac092e4b542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Negative-QTOFsplash10-0a4l-9200000000-1074fe4d982f62b4722d2021-09-24Wishart LabView Spectrum
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 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 ID172486
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012531
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.. .