2-Phenyl Isopropanol (CHEM013057)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:06:58 UTC
Update Date2016-11-09 01:14:43 UTC
Accession NumberCHEM013057
Identification
Common Name2-Phenyl Isopropanol
ClassSmall Molecule
DescriptionA tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-HydroxycumeneChEBI
2-Phenyl-2-propanolChEBI
2-PhenylisopropanolChEBI
alpha,alpha-DimethylbenzenemethanolChEBI
alpha,alpha-Dimethylbenzyl aldoholChEBI
alpha-Cumyl alcoholChEBI
DimethylphenylcarbinolChEBI
DimethylphenylmethanolChEBI
PhenyldimethylcarbinolChEBI
a,a-DimethylbenzenemethanolGenerator
Α,α-dimethylbenzenemethanolGenerator
a,a-Dimethylbenzyl aldoholGenerator
Α,α-dimethylbenzyl aldoholGenerator
a-Cumyl alcoholGenerator
Α-cumyl alcoholGenerator
a,a-Dimethylbenzyl alcoholGenerator
Α,α-dimethylbenzyl alcoholGenerator
2-Phenylpropanol-2MeSH
Chemical FormulaC9H12O
Average Molecular Mass136.194 g/mol
Monoisotopic Mass136.089 g/mol
CAS Registry Number617-94-7
IUPAC Name2-phenylpropan-2-ol
Traditional Namecumyl alcohol
SMILESCC(C)(O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChI KeyBDCFWIDZNLCTMF-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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility4.46 g/LALOGPS
logP2.05ALOGPS
logP1.9ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.93 m³·mol⁻¹ChemAxon
Polarizability15.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xu-9800000000-b1d96e9ff9074b55e5b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-6a79ff834be817237984Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0170-4900000000-a5cdad955c4b662f39a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-3900000000-81c1d96b91fd2c2cc67fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d632961741b8709f6906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-3900000000-880f9a033485c93d98aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-332c3fa2c0d5bc43bdacSpectrum
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 IDHMDB0169117
FooDB IDFDB006365
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID131607
PubChem Compound ID12053
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1276088
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22033099
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3811631