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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:47 UTC
Update Date2017-12-07 03:19:57 UTC
HMDB IDHMDB0032615
Secondary Accession Numbers
  • HMDB32615
Metabolite Identification
Common Name1,1-Dimethoxy-2-phenylethane
Description1,1-Dimethoxy-2-phenylethane, also known as phenacetaldehyde dimethyl acetal or (2,2-dimethoxyethyl)-benzene, 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. 1,1-Dimethoxy-2-phenylethane is considered to be a practically insoluble (in water) and relatively neutral molecule. Within the cell, 1,1-dimethoxy-2-phenylethane is primarily located in the cytoplasm. 1,1-Dimethoxy-2-phenylethane has a bitter, earthy, and floral taste.
Structure
Thumb
Synonyms
ValueSource
(2,2-Dimethoxyethyl)-benzeneHMDB
(2,2-Dimethoxyethyl)benzene, 9ciHMDB
1,1-Dimethoxy-2-phenyl-ethaneHMDB
2,2-Dimethoxy-1-phenylethaneHMDB
2-Phenylacetaldehyde dimethyl acetalHMDB
Acetaldehyde, phenyl-, dimethyl acetalHMDB
alpha-Tolyl aldehyde dimethyl acetalHMDB
alpha-Tolylaldehyde dimethyl acetalHMDB
FEMA 2876HMDB
Hyscylene PHMDB
PadmaHMDB
Phenacetaldehyde dimethyl acetalHMDB
Phenylacetaldehyde dimethyl acetalHMDB
Phenylacetaldehyde dimethylacetalHMDB
Phenylacetic aldehyde dimethyl acetalHMDB
ViridineHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name(2,2-dimethoxyethyl)benzene
Traditional Namebenzene, (2,2-dimethoxyethyl)-
CAS Registry Number101-48-4
SMILES
COC(CC1=CC=CC=C1)OC
InChI Identifier
InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChI KeyWNJSKZBEWNVKGU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

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 Solubility0.29 g/LALOGPS
logP1.72ALOGPS
logP2.19ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.27 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9100000000-d5f5d18ae8fc6a82df92View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9100000000-d5f5d18ae8fc6a82df92View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-4679022272a68e57e099View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-78bc27e484f503ca804aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-5900000000-fe8983936454d33376a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-794cad83b7f9c9fc652bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-1a9b82188172105d35f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-6fa0aa216cea87a7b9d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-3b59e0f6a1a62038394fView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010556
KNApSAcK IDNot Available
Chemspider ID13876435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60995
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.. .