Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:23 UTC
Primary IDFDB015065
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Amylcinnamyl acetate
DescriptionFlavouring ingredient
CAS Number7493-78-9
Structure
Thumb
Synonyms
SynonymSource
(2Z)-2-(Phenylmethylidene)heptyl 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
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
α-amylcinnamyl acetatebiospider
α-n-amyl cinnamyl acetatebiospider
α-n-amyl-β-phenylacryl acetatebiospider
α-pentyl cinnamyl acetatebiospider
1-Heptanol, 2-benzylidene-, acetate (8CI)biospider
Alpha-amyl-beta-phenylacryl acetatebiospider
Alpha-amylcinnamyl acetatebiospider
Alpha-n-amyl-beta-phenylacryl acetatebiospider
Alpha-pentyl cinnamyl acetatebiospider
Alpha-pentylcinnamyl acetatebiospider
Cinnamyl alcohol, α-pentyl-, acetatebiospider
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
Chemical FormulaC16H22O2
IUPAC name(2Z)-2-(phenylmethylidene)heptyl acetate
InChI IdentifierInChI=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
Isomeric SMILESCCCCC\C(COC(C)=O)=C\C1=CC=CC=C1
Average Molecular Weight246.3447
Monoisotopic Molecular Weight246.161979948
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.01%; H 9.00%; O 12.99%DFC
Melting PointNot Available
Boiling PointBp2 125-128°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1DFC
Refractive Indexn20D 1.5356DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-fbf48ebdd44e8ba6da2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-3890000000-99858d5e1889476f6350View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-7910000000-50b2ff7915da83ef250fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-979dc80f98f5f6b042f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3090000000-718d2f4ae8e6a4cc11e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9250000000-bc46b9b0ddfa7c880d1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9310000000-fe9fbf40ae595b8f1310View in MoNA
ChemSpider ID4522166
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5371723
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36207
CRC / DFC (Dictionary of Food Compounds) IDJXY07-U:JYB17-T
EAFUS ID196
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012531
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamyl
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference