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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:48 UTC
Update Date2023-02-21 17:18:57 UTC
HMDB IDHMDB0029653
Secondary Accession Numbers
  • HMDB29653
Metabolite Identification
Common Name1-(1-Methoxy-1-methylethyl)-4-methylbenzene
Description1-(1-Methoxy-1-methylethyl)-4-methylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(1-Methoxy-1-methylethyl)-4-methylbenzene has been detected, but not quantified in, citrus and pepper (spice). This could make 1-(1-methoxy-1-methylethyl)-4-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(1-Methoxy-1-methylethyl)-4-methylbenzene.
Structure
Data?1676999937
Synonyms
ValueSource
8-Methoxy-P-cymeneHMDB
8-Methoxy-P-mentha-1,3,5-trieneHMDB
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name1-(2-methoxypropan-2-yl)-4-methylbenzene
Traditional Name1-(2-methoxypropan-2-yl)-4-methylbenzene
CAS Registry NumberNot Available
SMILES
COC(C)(C)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C11H16O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5-8H,1-4H3
InChI KeyYCCVSCJOXISVEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Benzylether
  • Toluene
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP3.51ALOGPS
logP3.06ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.72 m³·mol⁻¹ChemAxon
Polarizability19.69 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]+138.25131661259
DarkChem[M-H]-136.08731661259
DeepCCS[M+H]+144.330932474
DeepCCS[M-H]-140.80930932474
DeepCCS[M-2H]-177.99630932474
DeepCCS[M+Na]+153.53430932474
AllCCS[M+H]+133.032859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.432859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(1-Methoxy-1-methylethyl)-4-methylbenzeneCOC(C)(C)C1=CC=C(C)C=C11499.5Standard polar33892256
1-(1-Methoxy-1-methylethyl)-4-methylbenzeneCOC(C)(C)C1=CC=C(C)C=C11196.3Standard non polar33892256
1-(1-Methoxy-1-methylethyl)-4-methylbenzeneCOC(C)(C)C1=CC=C(C)C=C11210.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00sm-7900000000-f8c94f3e058b68c49d452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 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-(1-Methoxy-1-methylethyl)-4-methylbenzene 10V, Positive-QTOFsplash10-014i-0900000000-e062f86592916ec026a42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 20V, Positive-QTOFsplash10-014i-1900000000-e7af41161064a9afff692016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 40V, Positive-QTOFsplash10-015c-7900000000-3dc86dcc5423423815f42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-5e8f7840c87089a4e7be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-6a7f69910f273d8b8b1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 40V, Negative-QTOFsplash10-000x-9600000000-fb5c38570bcfbcc7975b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 10V, Negative-QTOFsplash10-03di-1900000000-110b55e7993bf09e2c902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 20V, Negative-QTOFsplash10-01q9-2900000000-4ec8f937940e3ea82dbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 40V, Negative-QTOFsplash10-0006-9300000000-b3d6bd229163646331d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 10V, Positive-QTOFsplash10-001i-3900000000-9f9bc15408056e1c1d4c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 20V, Positive-QTOFsplash10-0006-9600000000-b3e78d97e908fbd072152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Methoxy-1-methylethyl)-4-methylbenzene 40V, Positive-QTOFsplash10-00nf-9400000000-5a5331879541d46e69c12021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB000827
KNApSAcK IDNot Available
Chemspider ID14686812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14121774
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .