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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:07 UTC
Update Date2022-03-07 02:56:29 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
Data?1563863501
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
Disposition

Source

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
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.75231661259
DarkChem[M-H]-135.83331661259
DeepCCS[M+H]+139.32130932474
DeepCCS[M-H]-135.49430932474
DeepCCS[M-2H]-173.07330932474
DeepCCS[M+Na]+148.61130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-1,2-dimethoxybenzeneCCC1=CC(OC)=C(OC)C=C11920.0Standard polar33892256
4-Ethyl-1,2-dimethoxybenzeneCCC1=CC(OC)=C(OC)C=C11292.4Standard non polar33892256
4-Ethyl-1,2-dimethoxybenzeneCCC1=CC(OC)=C(OC)C=C11334.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uki-1900000000-089d9fe76436d8bc9df42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Positive-QTOFsplash10-014i-0900000000-dd076b71ffac74766a302015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Positive-QTOFsplash10-014i-1900000000-02dc1f38d78353093e612015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Positive-QTOFsplash10-0ufr-9400000000-e8618a9ec585356cf2ab2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Negative-QTOFsplash10-014i-0900000000-9f72473983e8b291b75a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Negative-QTOFsplash10-014i-0900000000-09f790d21b77452c6eba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Negative-QTOFsplash10-0aor-7900000000-a9d9442191a3510323352015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Negative-QTOFsplash10-014i-0900000000-349584a3f625d5b5807f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Negative-QTOFsplash10-00lr-0900000000-9e7e71a52b93cebf95da2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Negative-QTOFsplash10-00kf-9200000000-5b762b52bd257b2290c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Positive-QTOFsplash10-014i-0900000000-2691e36dca194564dc062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Positive-QTOFsplash10-014i-1900000000-c58e1ce256e3644103272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Positive-QTOFsplash10-004i-9100000000-ad4d7e6ad9be2b4c51112021-09-24Wishart LabView Spectrum
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.. .