Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:50 UTC
Primary IDFDB015093
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha,alpha-Dimethylphenethyl formate
DescriptionFlavouring ingredient with a spicy taste
CAS Number10058-43-2
Structure
Thumb
Synonyms
SynonymSource
a,a-Dimethylphenethyl formateGenerator
a,a-Dimethylphenethyl formic acidGenerator
alpha,alpha-Dimethylphenethyl formic acidGenerator
Α,α-dimethylphenethyl formateGenerator
Α,α-dimethylphenethyl formic acidGenerator
2-Benzyl-2-propyl formateHMDB
alpha,alpha-Dimethylbenzeneethyl formateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-formateHMDB
Benzeneethanol, alpha,alpha-dimethyl-, formateHMDB
Benzyl dimethyl carbinyl formateHMDB
Dimethyl benzyl carbinyl formateHMDB
DMBC FormateHMDB
FEMA 2395HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, formateHMDB
2-Methyl-1-phenylpropan-2-yl formic acidGenerator
Alpha,alpha-dimethylbenzeneethyl formatebiospider
Alpha,alpha-dimethylphenethyl formatebiospider
DMBC formatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.059 g/LALOGPS
logP3.16ALOGPS
logP2.58ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.35 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O2
IUPAC name2-methyl-1-phenylpropan-2-yl formate
InChI IdentifierInChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI KeyCFSCYYFRHIBXMS-UHFFFAOYSA-N
Isomeric SMILESCC(C)(CC1=CC=CC=C1)OC=O
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
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
  • 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 74.13%; H 7.92%; O 17.95%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
ChemSpider ID55386
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61464
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36235
CRC / DFC (Dictionary of Food Compounds) IDDDJ57-O:JYC52-F
EAFUS ID1024
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020861
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
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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.
lily
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference