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
DescriptionFlavouring ingredient
CAS Number101-48-4
Structure
Thumb
Synonyms
SynonymSource
(2,2-Dimethoxyethyl)-benzeneHMDB
(2,2-Dimethoxyethyl)benzene, 9CIdb_source
α-tolylaldehyde dimethyl acetalbiospider
1,1-Dimethoxy-2-phenyl-ethaneHMDB
1,1-Dimethoxy-2-phenylethanedb_source
2-Phenylacetaldehyde dimethyl acetalbiospider
2,2-Dimethoxy-1-phenylethanebiospider
Acetaldehyde, phenyl-, dimethyl acetalbiospider
Alpha-tolyl aldehyde dimethyl acetalbiospider
Alpha-tolylaldehyde dimethyl acetalbiospider
Benzene, (2,2-dimethoxyethyl)-biospider
Ethane, 1,1-dimethoxy-2-phenyl-biospider
FEMA 2876db_source
Hyscylene pbiospider
Padmabiospider
Phenacetaldehyde dimethyl acetalbiospider
Phenylacetaldehyde dimethyl acetalbiospider
Phenylacetaldehyde dimethylacetalbiospider
Phenylacetic aldehyde dimethyl acetalbiospider
Viridinedb_source
Viridine [benzene (2,2-di-methoxy ethyl)]biospider
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
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 KeyInChIKey=WNJSKZBEWNVKGU-UHFFFAOYSA-N
Isomeric SMILESCOC(CC1=CC=CC=C1)OC
Average Molecular Weight166
Monoisotopic Molecular Weight166
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.26%; H 8.49%; O 19.25%DFC
Melting PointNot Available
Boiling PointBp754 219-221°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd180 1DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
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
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
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
foliage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rosy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference