Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2015-07-20 22:19:31 UTC
Primary IDFDB008188
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-1-phenyl-2-propanyl acetate
DescriptionFlavouring agent
CAS Number151-05-3
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-1-phenyl-2-propanyl acetic acidGenerator
1,1-Dimethyl-2-phenylethyl acetateHMDB
2-Benzyl-2-propyl acetateHMDB
alpha, alpha-Dimethylphenethyl alcohol, acetateHMDB
alpha,alpha-Dimethylbenzeneethyl acetateHMDB
alpha,alpha-Dimethylphenethyl acetateHMDB
alpha,alpha-Dimethylphenethyl alcohol, acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetateHMDB
Benzyl dimethyl carbinyl acetateHMDB
Benzyldimethyl carbinyl acetateHMDB
Benzyldimethylcarbinol acetateHMDB
Benzyldimethylcarbinyl acetateHMDB
Benzylpropyl acetateHMDB
Dimethyl benzyl carbinyl acetateHMDB
Dimethylbenzyl carbinol acetateHMDB
Dimethylbenzylcarbinol acetateHMDB
Dimethylbenzylcarbinyl acetateHMDB
DmbcaHMDB
FEMA 2392HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetateHMDB
2-Methyl-1-phenylpropan-2-yl acetic acidGenerator
α,α-Dimethylphenethyl acetatebiospider
α,α-Dimethylphenethyl alcohol, acetatebiospider
Benzeneethanol, α,α-dimethyl-, acetatebiospider
Phenethyl alcohol, α,α-dimethyl-, acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.4ALOGPS
logP2.63ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.84 m³·mol⁻¹ChemAxon
Polarizability21.63 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC name2-methyl-1-phenylpropan-2-yl acetate
InChI IdentifierInChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChI KeyFLUWAIIVLCVEKF-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC(C)(C)CC1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointMp 30°DFC
Boiling PointBp10 102-103°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 Indexn20D 1.4923 (supercooled liq.)DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-c6be4e527c151768a762View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-c6be4e527c151768a762View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-a05af9c39e3f959a86d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-1900000000-8dec432a03f9da37b2adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-f0e32a78a21e1267ee6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-8900000000-18b0247e83964172d1bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-04e50c98d875c683d52dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4m-6900000000-6eb837be778450a800b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9600000000-9d8da1cf02d2287bbc5dView in MoNA
ChemSpider ID8673
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9024
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31571
CRC / DFC (Dictionary of Food Compounds) IDDDJ57-O:DDJ58-P
EAFUS ID1020
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004431
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.
floral
  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.
rose
  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.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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