Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:38 UTC
Update date2015-07-20 23:32:19 UTC
Primary IDFDB016756
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
DescriptionFlavouring ingredient with a fruit juice flavour
CAS Number10031-71-7
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoic acidGenerator
1,1-Dimethyl-3-phenylpropyl 2-methylpropanoateHMDB
1,1-Dimethyl-3-phenylpropyl isobutyrateHMDB
2-Methyl-4-phenyl-2-butyl isobutyrateHMDB
Dimethyl phenethyl carbinyl isobutyrateHMDB
Dimethyl(phenylethyl)carbinyl isobutyrateHMDB
Dimethylphenyl ethylcarbinyl isobutyrateHMDB
Dmpec 2-methylpropanoateHMDB
Dmpec isobutyrateHMDB
FEMA 2736HMDB
Isobutyric acid, 1,1-dimethyl-3-phenylpropyl esterHMDB
Phenylethyl dimethyl carbinyl isobutyrateHMDB
2-Methyl-4-phenyl-2-butyl 2-methylpropanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0045 g/LALOGPS
logP4.61ALOGPS
logP4.32ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.64 m³·mol⁻¹ChemAxon
Polarizability27.71 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H22O2
IUPAC name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
InChI IdentifierInChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChI KeyWCEXWNUHYPYHDN-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
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 76.88%; H 9.46%; O 13.66%DFC
Melting PointNot Available
Boiling PointBp 250°DFC
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)splash10-000x-9600000000-9768ee774beb04d68f95View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9600000000-9768ee774beb04d68f95View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-11e3b38d42fa2b4f0f50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-8890000000-bbb417232562c0b253bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9800000000-36a12cc0c47110412d47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-eb407912cb852c0b589dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2590000000-13f399eb1180fc349b81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-9440000000-08e6305865ccd7ac7b84View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-9400000000-4189604b635e2e0c7c79View in MoNA
ChemSpider ID55370
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61446
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37640
CRC / DFC (Dictionary of Food Compounds) IDDNB87-B:KTB93-P
EAFUS ID2462
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032921
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.
green
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
papaya
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
juicy
  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