You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:38 UTC
Update Date2019-07-23 06:34:10 UTC
HMDB IDHMDB0041326
Secondary Accession Numbers
  • HMDB41326
Metabolite Identification
Common 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. Outside of the human body, (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.
Structure
Data?1563863650
Synonyms
ValueSource
(Dimethoxymethyl)-benzeneHMDB
alpha,alpha-Dimethoxy-tolueneHMDB
alpha,alpha-DimethoxytolueneHMDB
Benzaldehyde dimethyl acetalHMDB
Benzaldehyde dimethylacetalHMDB
Benzaldehyde, dimethyl acetalHMDB
Dimethoxy-methyl-benzeneHMDB
DimethoxymethylbenzeneHMDB
DimethoxyphenylmethaneHMDB
FEMA 2128HMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name(dimethoxymethyl)benzene
Traditional Nameα,α-dimethoxytoluene
CAS Registry Number1125-88-8
SMILES
COC(OC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChI KeyHEVMDQBCAHEHDY-UHFFFAOYSA-N
Chemical Taxonomy
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:

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 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i0-6900000000-55139b3f0df693da0a3fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-8b224c0b098080453d7dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-d382827cc5fa8b6398b4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i0-6900000000-55139b3f0df693da0a3fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-8b224c0b098080453d7dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-d382827cc5fa8b6398b4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-20bb07a831904900df67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-1eb93cad6a95dd9ea80eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-87b58c614f9c2ef064d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukc-9400000000-142d834286b3645541f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-255fce69934cea606b8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-a0b9d41b4329bb69031fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-5900000000-6f622f6c14a286d73471Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-d29b512e0fc54340793bSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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
FooDB IDFDB021246
KNApSAcK IDNot Available
Chemspider ID56163
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62375
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Komori T, Miyahara S, Yamamoto M, Matsumoto T, Zhang K, Nakagawa M, Nomura S, Motomura E, Shiroyama T, Okazaki Y: Effects of odorants on the hypothalamic-pituitary-adrenal axis and interleukin-6 (IL-6) and IL-6 receptor mRNA expression in rat hypothalamus after restraint stress. Chem Senses. 2003 Nov;28(9):767-71. [PubMed:14654444 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .