Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2015-07-20 22:33:38 UTC
Primary IDFDB010556
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1-Dimethoxy-2-phenylethane
Description1,1-Dimethoxy-2-phenylethane 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 a bitter, earthy, and floral tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxy-2-phenylethane.
CAS Number101-48-4
Structure
Thumb
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name(2,2-dimethoxyethyl)benzene
InChI IdentifierInChI=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
Isomeric SMILESCOC(CC1=CC=CC=C1)OC
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description 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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1,1-Dimethoxy-2-phenylethane, non-derivatized, GC-MS Spectrumsplash10-004i-9100000000-d5f5d18ae8fc6a82df92Spectrum
GC-MS1,1-Dimethoxy-2-phenylethane, non-derivatized, GC-MS Spectrumsplash10-004i-9100000000-d5f5d18ae8fc6a82df92Spectrum
Predicted GC-MS1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-4679022272a68e57e099Spectrum
Predicted GC-MS1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-78bc27e484f503ca804a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-5900000000-fe8983936454d33376a22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-794cad83b7f9c9fc652b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-1a9b82188172105d35f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-6fa0aa216cea87a7b9d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9500000000-3b59e0f6a1a62038394f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ko-9800000000-d4357242acc022a9e5bf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-054o-9400000000-e4a368274cd43b5668b62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-8023a928b434fee006252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-5900000000-b5407a9dba71c3c72d1d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-b307bafc350b1aa9278b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9500000000-5fa12a8bc68cf82c5d442021-09-25View Spectrum
NMRNot Available
ChemSpider ID13876435
ChEMBL IDCHEMBL3185401
KEGG Compound IDNot Available
Pubchem Compound ID60995
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32615
CRC / DFC (Dictionary of Food Compounds) IDHFG98-S:FCX88-F
EAFUS ID2989
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009971
SuperScent ID60995
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference