Showing Compound Card for o-Isopropenylphenol (CDB005793)

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Record Information
Version1.0
Created at2020-04-27 16:57:08 UTC
Updated at2021-01-04 18:49:21 UTC
CannabisDB IDCDB005793
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nameo-Isopropenylphenol
Description2-Isopropenylphenol, also known as o-Isopropenylphenol or 2-hydroxy-α-methylstyrene is a hydroxylated derivative of α-methylstyrene. It belongs to the class of organic compounds known as phenylpropenes. Phenylpropenes are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group. 2-Isopropenylphenol is one of several phenolic compounds found in cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Hydroxy-2-isopropylbenzeneChEBI
2-(1-Methylethyl)phenolChEBI
O-CumenolChEBI
O-HydroxycumeneChEBI
O-IsopropylphenolChEBI
Ortho-isopropylphenolMeSH
1-Hydroxy-3-isopropylbenzeneHMDB
2-(1-Methylethyl)-phenolHMDB
2-(1-Methylethyl)phenol, 9ciHMDB
2-(Propan-2-yl)phenolHMDB
FEMA 3461HMDB
Isopropyl-phenolHMDB
Isopropylphenol, orthoHMDB
O-Isopropyl-phenolHMDB
Prodox 131HMDB
Chemical FormulaC9H12O
Average Molecular Weight136.19
Monoisotopic Molecular Weight136.0888
IUPAC Name2-(propan-2-yl)phenol
Traditional Name2-isopropylphenol
CAS Registry Number88-69-7
SMILES
CC(C)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChI KeyCRBJBYGJVIBWIY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point15 - 16 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP2.88Not Available
Predicted Properties
PropertyValueSource
logP2.78ALOGPS
logP2.91ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.5ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability15.63 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)splash10-00di-4900000000-0ab562a07073aa1cb86a2014-09-20View Spectrum
GC-MSo-Isopropenylphenol, non-derivatized, GC-MS Spectrumsplash10-00dr-9700000000-0a3ec6f0b6db49b1bb8cSpectrum
GC-MSo-Isopropenylphenol, non-derivatized, GC-MS Spectrumsplash10-00dr-9700000000-0a3ec6f0b6db49b1bb8cSpectrum
Predicted GC-MSo-Isopropenylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-6900000000-65b25162f6cb1b887f17Spectrum
Predicted GC-MSo-Isopropenylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-8900000000-6f77c31ece141c6bd323Spectrum
Predicted GC-MSo-Isopropenylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f27e4c86fd02f3a4d9f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-7900000000-b30b63f3decaee02aa552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9400000000-6296af1e3299f7217b192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-69d37dcc656ad26252a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-36ddf0e1e27114cf431a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-7900000000-512c84878dbff828e6bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d153ee27562ca42735c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-0900000000-197285ccea74149669c92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9100000000-8b244056e4ef8843629a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9300000000-3a595b114a7498fb84702021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ku-6900000000-4dd9eeb2be33c550227c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9000000000-66881aa4860995f95bad2021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032029
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008729
KNApSAcK IDC00010968
Chemspider ID6677
KEGG Compound IDNot Available
BioCyc IDCPD-14150
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6943
PDB IDIP0
ChEBI ID38506
References
General ReferencesNot Available