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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:08 UTC
Update Date2021-10-13 06:22:15 UTC
HMDB IDHMDB0032149
Secondary Accession Numbers
  • HMDB32149
Metabolite Identification
Common Name1-Methoxy-2,4-dimethylbenzene
Description1-Methoxy-2,4-dimethylbenzene, also known as 2,4-dimethylanisole or fema 3828, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-Methoxy-2,4-dimethylbenzene.
Structure
Data?1563862226
Synonyms
ValueSource
1-Methoxy-2,4-dimethyl-benzeneHMDB
1-Methoxy-2,4-dimethylbenzene, 9ciHMDB
2,4-DimethylanisoleHMDB
FEMA 3828HMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name1-methoxy-2,4-dimethylbenzene
Traditional Name1-methoxy-2,4-dimethyl-benzene
CAS Registry Number6738-23-4
SMILES
COC1=C(C)C=C(C)C=C1
InChI Identifier
InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3
InChI KeyUJCFZCTTZWHRNL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • M-xylene
  • Xylene
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point191.00 to 193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.141 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP10(3.11) g/LALOGPS
logP10(2.84) g/LChemAxon
logS10(-2.8) g/LALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.6 m³·mol⁻¹ChemAxon
Polarizability15.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.56531661259
DarkChem[M-H]-128.45631661259
DeepCCS[M+H]+135.5530932474
DeepCCS[M-H]-131.72230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-2,4-dimethylbenzeneCOC1=C(C)C=C(C)C=C11484.0Standard polar33892256
1-Methoxy-2,4-dimethylbenzeneCOC1=C(C)C=C(C)C=C11088.1Standard non polar33892256
1-Methoxy-2,4-dimethylbenzeneCOC1=C(C)C=C(C)C=C11121.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-2,4-dimethylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-3900000000-d5f9028a76783a7fe5392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 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 - 1-Methoxy-2,4-dimethylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-d1e462ef542498a510572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Positive-QTOFsplash10-000i-0900000000-fbe0ef1ab0631732ca652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Positive-QTOFsplash10-0lkc-9400000000-1c91ff137d77ced5dfae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Negative-QTOFsplash10-000i-0900000000-fdf01b1b0ef9646cc2552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Negative-QTOFsplash10-000i-0900000000-d6b8167a7ec0e5d26bd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Negative-QTOFsplash10-014i-9700000000-bd0ea8faaba9119be5c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-da43c78e641063c2c6a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Positive-QTOFsplash10-05n3-6900000000-febf44042e5179c812992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Positive-QTOFsplash10-00or-9100000000-3b93364c265af08fbb1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Negative-QTOFsplash10-000i-0900000000-a9acebea1052a89fdace2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Negative-QTOFsplash10-014i-8900000000-5b813b82cd604f523c282021-09-25Wishart 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 IDFDB008877
KNApSAcK IDNot Available
Chemspider ID21105884
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81221
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107541
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.. .