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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:57 UTC
Update Date2020-02-26 21:44:09 UTC
HMDB IDHMDB0029672
Secondary Accession Numbers
  • HMDB29672
Metabolite Identification
Common Name1,3-Dimethoxybenzene
Description1,3-Dimethoxybenzene, also known as dimethyl resorcinol or 3-methoxyanisole, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1,3-Dimethoxybenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,3-Dimethoxybenzene is an acid, coconut, and fruity tasting compound. Outside of the human body, 1,3-Dimethoxybenzene has been detected, but not quantified in, mushrooms. This could make 1,3-dimethoxybenzene a potential biomarker for the consumption of these foods.
Structure
Data?1582753449
Synonyms
ValueSource
3-MethoxyanisoleHMDB
Butyl ricinoleateHMDB
Dimethyl resorcinolHMDB
DimethylresorcinolHMDB
m-Dimethoxy-benzeneHMDB
m-DimethoxybenzeneHMDB
m-MethoxyanisoleHMDB
Resorcinol dimethyl etherHMDB
Meta-dimethoxybenzeneHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1,3-dimethoxybenzene
Traditional NameM-dimethoxybenzene
CAS Registry Number151-10-0
SMILES
COC1=CC(OC)=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
InChI KeyDPZNOMCNRMUKPS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • 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:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-52 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.21Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.33 g/LALOGPS
logP2ALOGPS
logP1.66ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.98 m³·mol⁻¹ChemAxon
Polarizability14.7 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)splash10-000i-9700000000-4a1b86bad29afd7b67a9Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-93c51a44ca90c6ed32a5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-e585ff8e944324a04bdfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kr-9200000000-f5988efb5ee8f220bd52Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9700000000-4a1b86bad29afd7b67a9Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0900000000-93c51a44ca90c6ed32a5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-e585ff8e944324a04bdfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kr-9200000000-f5988efb5ee8f220bd52Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4900000000-b335d069bbc4fc9616dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c69ac68533916b9b3e3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-a8380045bb0e28a61482Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9300000000-9234807c94f4b6f24dfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-740cea1037e3f6e4ecdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-83d2f4a1f5cec0dc1487Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-81fb4b6a66e3695e4848Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000856
KNApSAcK IDNot Available
Chemspider ID8674
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .