Record Information
Version1.0
Creation date2010-04-08 22:06:37 UTC
Update date2018-05-28 22:45:03 UTC
Primary IDFDB005302
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Isopropylphenol
DescriptionOccurs in oil of Eucalyptus species [CCD]. p-Isopropylphenol is found in cumin.
CAS Number99-89-8
Structure
Thumb
Synonyms
SynonymSource
4-Isopropyl-phenolHMDB
4-IsopropylphenolHMDB
1-Hydroxy-4-isopropylbenzeneHMDB
4-(1-Methylethyl)phenolHMDB
4-Isopropyl phenolHMDB
AustralolHMDB
p-CumenolHMDB
p-CuminolHMDB
p-Isopropyl phenolHMDB
Para-isopropylphenolHMDB
4-Isopropylphenol sodiumMeSH
p-IsopropylphenolMeSH
4-Isopropylphenol, cobalt (2+) saltMeSH
P-cumenolbiospider
P-cuminolbiospider
P-isopropyl phenolbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP2.84ALOGPS
logP2.91ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability15.8 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O
IUPAC name4-(propan-2-yl)phenol
InChI IdentifierInChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
InChI KeyYQUQWHNMBPIWGK-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=C(O)C=C1
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-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point62.3 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP2.90HANSCH,C ET AL. (1995)
Experimental pKa10.2
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-8ad6a5d0a64e2c14751bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-8ad6a5d0a64e2c14751bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-7900000000-ac64e3ae9af14d10e2f5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-6900000000-4a4bf6c3109ca6b72d9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-f41f82e9901d5a074e63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-9db7463bfd7eb2878614View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9700000000-0f7affdfac15b2c22e72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-21715a7abb65001d66cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-6f1c0faf7dd86bf552f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-5900000000-74e5fe9a940cc2275a3cView in MoNA
ChemSpider ID7185
ChEMBL IDCHEMBL29966
KEGG Compound IDNot Available
Pubchem Compound ID7465
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31446
CRC / DFC (Dictionary of Food Compounds) IDDTH86-U:DTH86-U
EAFUS IDNot Available
Dr. Duke IDP-ISOPROPYLPHENOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1045571
SuperScent ID7465
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.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).