Record Information
Version1.0
Creation date2010-04-08 22:08:31 UTC
Update date2018-05-28 23:22:26 UTC
Primary IDFDB009306
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethylbenzyl carbinyl crotonate
DescriptionIt is used as a food additive .
CAS Number93762-34-6
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1-phenylpropan-2-yl (2E)-but-2-enoic acidGenerator
1,1-Dimethyl-2-phenylethyl 2-butenoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.0053 g/LALOGPS
logP4.38ALOGPS
logP4.01ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.16 m³·mol⁻¹ChemAxon
Polarizability25.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H18O2
IUPAC name2-methyl-1-phenylpropan-2-yl (2E)-but-2-enoate
InChI IdentifierInChI=1S/C14H18O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h4-10H,11H2,1-3H3/b8-4+
InChI KeyOKLPIYCKVVLHCP-XBXARRHUSA-N
Isomeric SMILESC\C=C\C(=O)OC(C)(C)CC1=CC=CC=C1
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
Classification
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 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 CompositionNot Available
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9500000000-276e651c597005001d85View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9500000000-276e651c597005001d85View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-4e8afb810d5a7740763eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-7980000000-59eaba0b0c6056e9c763View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-7900000000-0650bf8210e23f87feedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-9500000000-7f658e7c851d830d539eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5890000000-5fa08321fb21a86c381fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kk-9820000000-87c77ac5cea0778e8e1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-9700000000-572e37ca8429de3e46c3View in MoNA
ChemSpider ID17333946
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16205756
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32227
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID969
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594571
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
herbal
  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.
spicy
  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