Record Information
Version1.0
Creation date2010-04-08 22:15:34 UTC
Update date2019-11-27 17:41:17 UTC
Primary IDFDB021246
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Dimethoxymethyl)benzene
Description(Dimethoxymethyl)benzene, also known as benzaldehyde dimethyl acetal or alpha,alpha-dimethoxytoluene, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene) (Dimethoxymethyl)benzene is an extremely weak basic (essentially neutral) compound (based on its pKa) (Dimethoxymethyl)benzene is an almond, floral, and fruity tasting compound (Dimethoxymethyl)benzene has been detected, but not quantified in, green vegetables and potato. This could make (dimethoxymethyl)benzene a potential biomarker for the consumption of these foods.
CAS Number1125-88-8
Structure
Thumb
Synonyms
SynonymSource
(Dimethoxymethyl)-benzeneHMDB
alpha,alpha-Dimethoxy-tolueneHMDB
alpha,alpha-DimethoxytolueneHMDB
Benzaldehyde dimethyl acetalHMDB
Benzaldehyde dimethylacetalHMDB
Benzaldehyde, dimethyl acetalHMDB
Dimethoxy-methyl-benzeneHMDB
DimethoxymethylbenzeneHMDB
DimethoxyphenylmethaneHMDB
FEMA 2128HMDB
(Dimethoxymethyl)benzenedb_source
α,α-dimethoxytoluenebiospider
Alpha,alpha-dimethoxytoluenebiospider
Benzene, (dimethoxymethyl)-biospider
Toluene, α,α-dimethoxy-biospider
Toluene, alpha,alpha-dimethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.15 g/LALOGPS
logP1.66ALOGPS
logP2.13ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.41 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O2
IUPAC name(dimethoxymethyl)benzene
InChI IdentifierInChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI KeyHEVMDQBCAHEHDY-UHFFFAOYSA-N
Isomeric SMILESCOC(OC)C1=CC=CC=C1
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
Classification
Description belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.03%; H 7.95%; O 21.03%DFC
Melting PointNot Available
Boiling PointBp18 87-89°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.54 1.03DFC
Refractive Indexn20D 1.4930DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i0-6900000000-55139b3f0df693da0a3fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-8b224c0b098080453d7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-d382827cc5fa8b6398b4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i0-6900000000-55139b3f0df693da0a3fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-8b224c0b098080453d7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-d382827cc5fa8b6398b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-20bb07a831904900df67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-1eb93cad6a95dd9ea80eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-87b58c614f9c2ef064d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukc-9400000000-142d834286b3645541f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-255fce69934cea606b8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-a0b9d41b4329bb69031fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-5900000000-6f622f6c14a286d73471View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-d29b512e0fc54340793bView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID56163
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62375
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41326
CRC / DFC (Dictionary of Food Compounds) IDJTN76-J:NNN13-Q
EAFUS ID297
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID131092-10-9
GoodScent IDrw1022451
SuperScent IDNot Available
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
hummus
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference