Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2019-11-26 03:17:59 UTC
Primary IDFDB019888
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 robusta coffees (Coffea canephora), red tea, green tea, black tea, and herbal 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.
CAS Number5888-51-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.16ALOGPS
logP2.62ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.63 m³·mol⁻¹ChemAxon
Polarizability18.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name4-ethyl-1,2-dimethoxybenzene
InChI IdentifierInChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3
InChI KeyNEBQMYHKOREVAL-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC(OC)=C(OC)C=C1
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Ethyl-1,2-dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uki-1900000000-089d9fe76436d8bc9df4Spectrum
Predicted GC-MS4-Ethyl-1,2-dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Ethyl-1,2-dimethoxybenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-dd076b71ffac74766a302015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-02dc1f38d78353093e612015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9400000000-e8618a9ec585356cf2ab2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-9f72473983e8b291b75a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-09f790d21b77452c6eba2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-7900000000-a9d9442191a3510323352015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0900000000-9e7e71a52b93cebf95da2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-5b762b52bd257b2290c72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-2691e36dca194564dc062021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-c58e1ce256e3644103272021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-ad4d7e6ad9be2b4c51112021-09-24View Spectrum
NMRNot Available
ChemSpider ID72247
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID79990
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40176
CRC / DFC (Dictionary of Food Compounds) IDMFH63-M:MFH67-Q
EAFUS IDNot Available
Dr. Duke ID1,2-DIMETHOXY-4-ETHYL-BENZENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1501791
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Arabica coffeeExpected but not quantifiedNot AvailableDFC CODES
Black teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
Green teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
Herbal teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
Red teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
Robusta coffeeExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 6 of 6 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).