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Showing Compound 2-Isopropylphenol (FDB008729)

Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2015-07-20 22:25:26 UTC
Primary IDFDB008729
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Isopropylphenol
Description2-Isopropylphenol, also known as O-cumenol or O-hydroxycumene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 2-Isopropylphenol is a creosote, medicinal, and phenolic tasting compound. Based on a literature review a significant number of articles have been published on 2-Isopropylphenol.
CAS Number88-69-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
2-(1-Methylethyl)phenol, 9CIdb_source
2-(propan-2-yl)phenolbiospider
Cumenol, o-biospider
Isopropylphenol, o-biospider
O-cumenolbiospider
o-Hydroxycumenedb_source
O-isopropylphenolbiospider
Phenol, 2-(1-methylethyl)-biospider
Phenol, isopropyl-biospider
Phenol, o-isopropyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.09 g/LALOGPS
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
Chemical FormulaC9H12O
IUPAC name2-(propan-2-yl)phenol
InChI IdentifierInChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChI KeyCRBJBYGJVIBWIY-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=CC=C1O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting PointMp 15-16°DFC
Boiling PointBp 212-214°DFC
Experimental Water SolubilityNot Available
Experimental logP2.88HANSCH,C ET AL. (1995)
Experimental pKapKa1 10.31 (25°, 0.1M KCl)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.01DFC
Refractive Indexn20D 1.5315DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00di-4900000000-0ab562a07073aa1cb86a2014-09-20View Spectrum
GC-MS2-Isopropylphenol, non-derivatized, GC-MS Spectrumsplash10-00dr-9700000000-0a3ec6f0b6db49b1bb8cSpectrum
GC-MS2-Isopropylphenol, non-derivatized, GC-MS Spectrumsplash10-00dr-9700000000-0a3ec6f0b6db49b1bb8cSpectrum
Predicted GC-MS2-Isopropylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-6900000000-65b25162f6cb1b887f17Spectrum
Predicted GC-MS2-Isopropylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-8900000000-6f77c31ece141c6bd323Spectrum
Predicted GC-MS2-Isopropylphenol, 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
ChemSpider ID6677
ChEMBL IDCHEMBL30018
KEGG Compound IDNot Available
Pubchem Compound ID6943
Pubchem Substance IDNot Available
ChEBI ID38506
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32029
CRC / DFC (Dictionary of Food Compounds) IDDTH81-P:DTH81-P
EAFUS ID1931
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDIP0
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036321
SuperScent ID6943
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
medicinal
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creosote
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference