Showing Compound Card for 2-(4-Methylphenyl)-2-propanol (CDB000191)

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Record Information
Version1.0
Created at2020-03-18 23:28:09 UTC
Updated at2020-12-07 19:07:14 UTC
CannabisDB IDCDB000191
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-(4-Methylphenyl)-2-propanol
Description2-(4-Methylphenyl)-2-propanol or 2-(4-Methylphenyl)propan-2-ol, also known as cymen-8-ol or 8-p-cymenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-(4-Methylphenyl)-2-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(4-Methylphenyl)-2-propanol is a sweet, camphor, and cherry tasting compound. Outside of the human body, 2-(4-Methylphenyl)-2-propanol is found, on average, in the highest concentration within a few different foods, such as wild carrots, carrots, and star anises and in a lower concentration in sweet marjorams, rosemaries, and parsley. 2-(4-Methylphenyl)-2-propanol has also been detected, but not quantified in, several different foods, such as fruits, citrus, garden tomato, garden tomato (var.), and common oregano. This could make 2-(4-methylphenyl)-2-propanol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Cymen-8-olMeSH
p-Cymen-8-olMeSH
1-Methyl-4-(1-hydroxy-1-methylethyl)benzeneHMDB
1-Methyl-4-(alpha-hydroxyisopropyl)benzeneHMDB
2-(4-Methylphenyl)propan-2-olHMDB
2-(P-Methylphenyl)-2-propanolHMDB
2-P-Tolyl-2-propanolHMDB
8-Hydroxy-P-cymeneHMDB
8-P-CymenolHMDB
a,a,4-Trimethylbenzenemethanol, 9ciHMDB
a,a,4-Trimethylbenzyl alcohol, 8ciHMDB
a-Hydroxy-P-cymeneHMDB
alpha,alpha,4-Trimethyl-benzenemethanolHMDB
alpha,alpha,4-TrimethylbenzenemethanolHMDB
alpha,alpha,4-Trimethylbenzyl alcoholHMDB
Cimen-8-olHMDB
Cymen-8-olHMDB
Dimethyl-P-tolyl carbinolHMDB
Dimethyl-P-tolylcarbinolHMDB
FEMA 3242HMDB
laquo rhoraquo -Cymene-8-olHMDB
P,alpha,alpha-Trimethylbenzyl alcoholHMDB
P-(Hydroxyisopropyl)tolueneHMDB
P-Cymen-alpha-olHMDB
P-Cymene-8-olHMDB
P-CymenolHMDB
P-Cymenol-8HMDB
P-Mentha-1,3,5-trien-8-olHMDB
Para-cymen-8-olHMDB
Chemical FormulaC10H14O
Average Molecular Weight150.22
Monoisotopic Molecular Weight150.1045
IUPAC Name2-(4-methylphenyl)propan-2-ol
Traditional Nameterpineol
CAS Registry Number1197-01-9
SMILES
CC1=CC=C(C=C1)C(C)(C)O
InChI Identifier
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
InChI KeyXLPDVYGDNRIQFV-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
  • Toluene
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.53ALOGPS
logP2.42ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.97 m³·mol⁻¹ChemAxon
Polarizability17.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9500000000-863ade6892cd39be1b4b2015-03-01View Spectrum
GC-MS2-(4-Methylphenyl)-2-propanol , non-derivatized, GC-MS Spectrumsplash10-000f-9400000000-39274520f6ff7fa8357cSpectrum
GC-MS2-(4-Methylphenyl)-2-propanol , non-derivatized, GC-MS Spectrumsplash10-000f-9400000000-39274520f6ff7fa8357cSpectrum
Predicted GC-MS2-(4-Methylphenyl)-2-propanol , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9700000000-8cbf0024711335cc1663Spectrum
Predicted GC-MS2-(4-Methylphenyl)-2-propanol , 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-9440000000-f6589fc4fd09e26d776cSpectrum
Predicted GC-MS2-(4-Methylphenyl)-2-propanol , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-937e77426c166fe40aee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8c-4900000000-b1b079adb1f9572fdd5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-3900000000-a68f889ef6af726378852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c942ea9fb6d138d0a68f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-3900000000-bd5a6ccaae2fcd1e1c8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-814710db66cb1c06ff5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e81c181482ab4d6142bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-98cd36eedd83cbee513f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-a85a2665c9c820df26542021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-9800000000-801751b6f809bd344af12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-598826e80344380324962021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-88ba1407b8f325ec7eec2021-09-24View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029652
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000826
KNApSAcK IDC00030933
Chemspider ID13872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14529
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available