Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:19 UTC
Primary IDFDB015063
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Amylcinnamyl isovalerate
DescriptionFlavouring ingredient
CAS Number7493-80-3
Structure
Thumb
Synonyms
SynonymSource
2-(Phenylmethylene)heptyl 3-methylbutanoatebiospider
2-Benzylidene-1-heptyl isovaleratebiospider
2-Benzylideneheptyl isovaleratebiospider
a-Amylcinnamyl isovaleratedb_source
alpha-Amyl-beta-phenylacryl 3-methylbutanoatebiospider
Alpha-amylcinnamyl isovaleratebiospider
Alpha-amylcinnamyl isovalerianatebiospider
Alpha-pentylcinnamyl isovaleratebiospider
Butanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl esterbiospider
FEMA 2067db_source
Isovaleric acid, beta-pentylcinnamyl esterbiospider
Predicted PropertiesNot Available
Chemical FormulaC19H28O2
IUPAC name
InChI IdentifierInChI=1S/C19H28O2/c1-4-5-7-12-18(14-17-10-8-6-9-11-17)15-21-19(20)13-16(2)3/h6,8-11,14,16H,4-5,7,12-13,15H2,1-3H3/b18-14-
InChI KeyRNKTVAMGERKTEZ-JXAWBTAJSA-N
Isomeric SMILESCCCCC\C(COC(=O)CC(C)C)=C\C1=CC=CC=C1
Average Molecular Weight288.4244
Monoisotopic Molecular Weight288.20893014
Classification
ClassificationNot classified
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 79.12%; H 9.78%; O 11.09%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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9210000000-6125da8cc84c15a2bbfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6690000000-91565fb9e14affbdb656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9410000000-9eae2515e3c9c2be757cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-70315fce65cd0a00a839View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6190000000-5f5c05c317b5aaeebb86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8i-9650000000-14a3b4015adb2a930b9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pir-9400000000-ad3a67b9c334eeaab1f0View in MoNA
ChemSpider ID4940527
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6435835
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36205
CRC / DFC (Dictionary of Food Compounds) IDJXY07-U:JYB15-R
EAFUS ID132
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003381
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference