Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:21 UTC
Primary IDFDB015064
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number7493-79-0
Structure
Thumb
Synonyms
SynonymSource
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
Alpha-amyl-beta-phenylacryl isovaleratebiospider
Alpha-amylcinnamyl formatebiospider
Alpha-pentylcinnamyl formatebiospider
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 RuleYesChemAxon
Chemical FormulaC15H20O2
IUPAC name(2Z)-2-(phenylmethylidene)heptyl formate
InChI IdentifierInChI=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
Isomeric SMILESCCCCC\C(COC=O)=C\C1=CC=CC=C1
Average Molecular Weight232.3181
Monoisotopic Molecular Weight232.146329884
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.55%; H 8.68%; O 13.77%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9700000000-a0b8be2f416e5a13ec1cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-3980000000-89c64c5d884fadc99a5dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-7910000000-4081e6d1a67dfdc43357JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9400000000-dca31e947d29142a4422JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-e3460f5975b698594186JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-6390000000-99c19c0ed44223b0d829JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-7fb6916b37c86dbd3c32JSpectraViewer
ChemSpider ID4940526
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435834
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36206
CRC / DFC (Dictionary of Food Compounds) IDJXY07-U:JYB16-S
EAFUS ID198
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003351
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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