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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:17:24 UTC
Update Date2017-12-07 03:44:01 UTC
HMDB IDHMDB0036235
Secondary Accession Numbers
  • HMDB36235
Metabolite Identification
Common Namealpha,alpha-Dimethylphenethyl formate
DescriptionAlpha,alpha-Dimethylphenethyl formate, also known as a,a-dimethylphenethyl formic acid or 2-benzyl-2-propyl formate, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Alpha,alpha-Dimethylphenethyl formate is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, Alpha,alpha-dimethylphenethyl formate is primarily located in the membrane (predicted from logP). Alpha,alpha-Dimethylphenethyl formate has a dry, green, and herbal taste.
Structure
Thumb
Synonyms
ValueSource
2-Benzyl-2-propyl formateHMDB
a,a-Dimethylphenethyl 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
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2-methyl-1-phenylpropan-2-yl formate
Traditional Name2-methyl-1-phenylpropan-2-yl formate
CAS Registry Number10058-43-2
SMILES
CC(C)(CC1=CC=CC=C1)OC=O
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound 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
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-45b9bc24b730ad1324d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-1900000000-18595c18d058cbcf3f79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-4f6a4bae54cc3d10f1c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9800000000-03c22e395bf5685a0d82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-5123d086df4bf1c24360View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-3808efcf2744cc1d2376View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-16d92fee62d57ee33d08View in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015093
KNApSAcK IDNot Available
Chemspider ID55386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61464
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .