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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:56 UTC
Update Date2019-01-11 19:38:35 UTC
HMDB IDHMDB0029671
Secondary Accession Numbers
  • HMDB29671
Metabolite Identification
Common Name1,4-Dimethoxybenzene
Description1,4-Dimethoxybenzene is found in peppermint. 1,4-Dimethoxybenzene is a flavouring ingredien
Structure
Data?1547235515
Synonyms
ValueSource
14-DimethoxybenzeneChEMBL
1, 3-Bis(hydroxymethyl)-2-benzimidazolinoneHMDB
1,3-Bis(hydroxymethyl)-2-benzimidazolinoneHMDB
1,4-Dimethoxy benzeneHMDB
1,4-Dimethoxy-benzeneHMDB
1,4-DimethoxybenzolHMDB
4-MethoxyanisoleHMDB
4-Methoxyphenol, methyl etherHMDB
Dimethyl ether hydroquinoneHMDB
Dimethyl hydroquinoneHMDB
Dimethylether hydrochinonuHMDB
DimethylhydroquinoneHMDB
Dimethylhydroquinone etherHMDB
DimethylolbenzimidazolonHMDB
DMBHMDB
Hydroquinone dimethyl etherHMDB
Hydroquinone, dimethyl etherHMDB
Methyl P-methoxyphenyl etherHMDB
P-Dimethoxy-benzeneHMDB
P-DimethoxybenzeneHMDB
P-Methoxy-anisoleHMDB
P-MethoxyanisoleHMDB
Quinol dimethyl etherHMDB
Para-dimethoxybenzeneMeSH
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1,4-dimethoxybenzene
Traditional Name1,4-dimethoxybenzene
CAS Registry Number150-78-7
SMILES
COC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
InChI KeyOHBQPCCCRFSCAX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • P-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:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point55 - 56 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.04Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP2.05ALOGPS
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
Polarizability14.83 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-3900000000-83320534feed23b07657JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-0900000000-d37b2ca3e560908cc602JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-5900000000-acbf1612453243f711e3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9400000000-1cbab0524dd620c92335JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-3900000000-83320534feed23b07657JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-0900000000-d37b2ca3e560908cc602JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-5900000000-acbf1612453243f711e3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-9400000000-1cbab0524dd620c92335JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3900000000-3b2e9d7e8452b0a3d8baJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-20aae7ad5b5ec6c7956fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-461cb2ee91a194ee4b3aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc9-8900000000-cd4aecf5573c330cb2d5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-64595b22b622b7640bcaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-0a77422bf12a6c3ece0bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-237cdb6b19bd96847e4eJSpectraViewer | MoNA
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
FoodDB IDFDB000855
KNApSAcK IDC00036386
Chemspider ID21105878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,4-Dimethoxybenzene
METLIN IDNot Available
PubChem Compound9016
PDB IDNot Available
ChEBI ID1167379
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.. .