Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2019-11-26 02:55:29 UTC
Primary IDFDB000827
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted 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
Chemical FormulaC11H16O
IUPAC name1-(2-methoxypropan-2-yl)-4-methylbenzene
InChI IdentifierInChI=1S/C11H16O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5-8H,1-4H3
InChI KeyYCCVSCJOXISVEI-UHFFFAOYSA-N
Isomeric SMILESCOC(C)(C)C1=CC=C(C)C=C1
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-(1-Methoxy-1-methylethyl)-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00sm-7900000000-f8c94f3e058b68c49d45Spectrum
Predicted GC-MS1-(1-Methoxy-1-methylethyl)-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-e062f86592916ec026a42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-e7af41161064a9afff692016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-7900000000-3dc86dcc5423423815f42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-5e8f7840c87089a4e7be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-6a7f69910f273d8b8b1d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9600000000-fb5c38570bcfbcc7975b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-110b55e7993bf09e2c902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-2900000000-4ec8f937940e3ea82dbd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-b3d6bd229163646331d22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-9f9bc15408056e1c1d4c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-b3e78d97e908fbd072152021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nf-9400000000-5a5331879541d46e69c12021-09-23View Spectrum
NMRNot Available
ChemSpider ID14686812
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14121774
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29653
CRC / DFC (Dictionary of Food Compounds) IDBJK43-G:BJK45-I
EAFUS IDNot Available
Dr. Duke IDP-CYMENE-8-METHYL-ETHER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Pepper (Spice)Expected but not quantifiedNot AvailableDUKE
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).