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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:58 UTC
Update Date2019-07-23 06:04:37 UTC
HMDB IDHMDB0029674
Secondary Accession Numbers
  • HMDB29674
Metabolite Identification
Common Name2-Chloro-1,3-dimethoxy-5-methylbenzene
Description2-Chloro-1,3-dimethoxy-5-methylbenzene, also known as 4-chloro-3,5-dimethoxytoluene, 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. 2-Chloro-1,3-dimethoxy-5-methylbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Chloro-1,3-dimethoxy-5-methylbenzene has been detected, but not quantified in, mushrooms. This could make 2-chloro-1,3-dimethoxy-5-methylbenzene a potential biomarker for the consumption of these foods.
Structure
Data?1563861877
Synonyms
ValueSource
4-Chloro-3,5-dimethoxytolueneHMDB
Chemical FormulaC9H11ClO2
Average Molecular Weight186.635
Monoisotopic Molecular Weight186.044757303
IUPAC Name2-chloro-1,3-dimethoxy-5-methylbenzene
Traditional Name2-chloro-1,3-dimethoxy-5-methylbenzene
CAS Registry Number27971-69-3
SMILES
COC1=CC(C)=CC(OC)=C1Cl
InChI Identifier
InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3
InChI KeyIOXKXMFPMHDABX-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
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point74 - 75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.06ALOGPS
logP2.78ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.83 m³·mol⁻¹ChemAxon
Polarizability18.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-1b23cb3b0942c74f5013Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ff97db68622883cf212bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-5481aa7ed02f64b60745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-3900000000-fc129c34318ca9e8ff57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-578a79c98efd2b08d35dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-8d08fb3450952ef074c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052k-9600000000-62dcd38f9037f4ba4d57Spectrum
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB000859
KNApSAcK IDNot Available
Chemspider ID15415959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13939349
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .