P,ALPHA,ALPHA-TRIMETHYLBENZYL ALCOHOL (CHEM007732)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:29:38 UTC
Update Date2016-11-09 01:13:39 UTC
Accession NumberCHEM007732
Identification
Common NameP,ALPHA,ALPHA-TRIMETHYLBENZYL ALCOHOL
ClassSmall Molecule
Description2-(4-Methylphenyl)-2-propanol is found in allspice. 2-(4-Methylphenyl)-2-propanol occurs in essential oils, e.g. Citrus reticulata and various fresh fruits. 2-(4-Methylphenyl)-2-propanol is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical 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 Mass150.221 g/mol
Monoisotopic Mass150.104 g/mol
CAS Registry Number1197-01-9
IUPAC Name2-(4-methylphenyl)propan-2-ol
Traditional Nameterpineol
SMILESCC1=CC=C(C=C1)C(C)(C)O
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000f-9400000000-39274520f6ff7fa8357cSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000f-9400000000-39274520f6ff7fa8357cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-8cbf0024711335cc1663Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-9440000000-f6589fc4fd09e26d776cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-937e77426c166fe40aeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f8c-4900000000-b1b079adb1f9572fdd5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-3900000000-a68f889ef6af72637885Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c942ea9fb6d138d0a68fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-3900000000-bd5a6ccaae2fcd1e1c8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-814710db66cb1c06ff5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-e81c181482ab4d6142bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-98cd36eedd83cbee513fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-a85a2665c9c820df2654Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-9800000000-801751b6f809bd344af1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-598826e8034438032496Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-88ba1407b8f325ec7eecSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9500000000-863ade6892cd39be1b4bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029652
FooDB IDFDB000826
Phenol Explorer IDNot Available
KNApSAcK IDC00030933
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13872
ChEBI IDNot Available
PubChem Compound ID14529
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.