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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:07 UTC
Update Date2023-02-21 17:27:49 UTC
HMDB IDHMDB0040176
Secondary Accession Numbers
  • HMDB40176
Metabolite Identification
Common Name4-Ethyl-1,2-dimethoxybenzene
Description4-Ethyl-1,2-dimethoxybenzene 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. 4-Ethyl-1,2-dimethoxybenzene is an earthy and musty tasting compound. 4-Ethyl-1,2-dimethoxybenzene has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), red tea, robusta coffees (Coffea canephora), teas (Camellia sinensis), and black tea. This could make 4-ethyl-1,2-dimethoxybenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-1,2-dimethoxybenzene.
Structure
Thumb
Synonyms
ValueSource
1,2-Dimethoxy-4-ethyl-benzeneHMDB
1,2-Dimethoxy-4-ethylbenzeneHMDB
3,4-DimethoxyphenylethaneHMDB
4-Ethyl-1,2-dimethoxy-benzeneHMDB
4-Ethyl-2-methoxyanisoleHMDB
4-EthylveratroleHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name4-ethyl-1,2-dimethoxybenzene
Traditional Name4-ethyl-1,2-dimethoxybenzene
CAS Registry Number5888-51-7
SMILES
CCC1=CC(OC)=C(OC)C=C1
InChI Identifier
InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3
InChI KeyNEBQMYHKOREVAL-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
  • O-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point226.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility331.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.685 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB IDFDB019888
KNApSAcK IDNot Available
Chemspider ID72247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1501791
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.. .