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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:17:24 UTC
Update Date2023-02-21 17:25:19 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, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. alpha,alpha-Dimethylphenethyl formate is a dry, green, and herbal tasting compound. Based on a literature review very few articles have been published on alpha,alpha-Dimethylphenethyl formate.
Structure
Thumb
Synonyms
ValueSource
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
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
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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.640 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020861
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.. .