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Showing Compound alpha-Amylcinnamyl isovalerate (FDB015063)

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
Descriptionalpha-Amylcinnamyl isovalerate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on alpha-Amylcinnamyl isovalerate.
CAS Number7493-80-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-Amylcinnamyl isovalerateGenerator
a-Amylcinnamyl isovaleric acidGenerator
alpha-Amylcinnamyl isovaleric acidGenerator
Α-amylcinnamyl isovalerateGenerator
Α-amylcinnamyl isovaleric acidGenerator
2-(Phenylmethylene)heptyl 3-methylbutanoateHMDB
2-Benzylidene-1-heptyl isovalerateHMDB
2-Benzylideneheptyl isovalerateHMDB
alpha-Amyl-beta-phenylacryl 3-methylbutanoateHMDB
alpha-Amylcinnamyl isovalerianateHMDB
alpha-Pentylcinnamyl isovalerateHMDB
Butanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl esterHMDB
FEMA 2067HMDB
Isovaleric acid, beta-pentylcinnamyl esterHMDB
(2Z)-2-(Phenylmethylidene)heptyl 3-methylbutanoic acidGenerator
Alpha-amylcinnamyl isovaleratebiospider
Alpha-amylcinnamyl isovalerianatebiospider
Alpha-pentylcinnamyl isovaleratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00099 g/LALOGPS
logP5.87ALOGPS
logP5.71ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity88.81 m³·mol⁻¹ChemAxon
Polarizability35.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H28O2
IUPAC name(2Z)-2-(phenylmethylidene)heptyl 3-methylbutanoate
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
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • 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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Amylcinnamyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4r-9210000000-6125da8cc84c15a2bbfbSpectrum
Predicted GC-MSalpha-Amylcinnamyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6690000000-91565fb9e14affbdb6562016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9410000000-9eae2515e3c9c2be757c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-70315fce65cd0a00a8392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6190000000-5f5c05c317b5aaeebb862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f8i-9650000000-14a3b4015adb2a930b9c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pir-9400000000-ad3a67b9c334eeaab1f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-2980000000-147fd0eb03d0835530452021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uei-9520000000-be8d55e2ddccbdb11d562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9700000000-0ce588a9715cad0d67d82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0900000000-806db1f171d07c38f2472021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9700000000-e6ecc19408af2d09625f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9700000000-c9a1a97f35ddbd4ec7462021-09-25View Spectrum
NMRNot Available
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