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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:48:15 UTC
Update Date2018-05-20 00:19:12 UTC
HMDB IDHMDB0034029
Secondary Accession Numbers
  • HMDB34029
Metabolite Identification
Common NameIsopropylbenzene
DescriptionIsopropylbenzene is found in ceylan cinnamon. Isopropylbenzene is a trace constituent of ginger oil (Zingiber officinale) Cumene is the common name for isopropylbenzene, an organic compound that is an aromatic hydrocarbon. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 °C. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone
Structure
Thumb
Synonyms
ValueSource
(1-Methylethyl)benzeneChEBI
2-PhenylpropaneChEBI
(1-Methylethyl)-benzeneHMDB
(1-Methylethyl)benzene (cumene)HMDB
(Methylethyl)benzeneHMDB
(Propan-2-yl)benzeneHMDB
1-Methylethyl-benzeneHMDB
1-Methylethylbenzene, 9ciHMDB
2-FenilpropanoHMDB
2-Fenyl-propaanHMDB
2-Phenyl-propaneHMDB
Benzene, (1-methylethyl)-, oxidized, polyphenyl residuesHMDB
Benzene, (1-methylethyl)-, oxidized, sulfurized by-productsHMDB
Benzene, isopropylHMDB
Benzene,isopropyl cumolHMDB
CumeenHMDB
CumeneHMDB
CUMENE (cumene hydroperoxide (80-15-9))HMDB
CumolHMDB
I-propyl-benzeneHMDB
I-propylbenzeneHMDB
iso-Propylbenzene (cumene)HMDB
IsopropilbenzeneHMDB
Isopropyl-benzeneHMDB
Isopropyl-benzolHMDB
IsopropylbenzeenHMDB
IsopropylbenzenHMDB
IsopropylbenzolHMDB
Oxidized cumene polyphenyl residuesHMDB
Phenol bottomsHMDB
Polyphenyl residueHMDB
Propane, 2-phenylHMDB
Sulfurized by-product OF cumene oxidationHMDB
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Namepropan-2-ylbenzene
Traditional Namecumene
CAS Registry Number98-82-8
SMILES
CC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI KeyRWGFKTVRMDUZSP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-96.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.061 mg/mL at 25 °CNot Available
LogP3.66Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.67ALOGPS
logP3.22ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.25 m³·mol⁻¹ChemAxon
Polarizability14.82 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-d7826e94822da05cb9c2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-656039b1dd961fda4904View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-b19bd34b1ebead05ac65View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-97ac180f6d1c8c215ca1View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-39c80e40c5435cf05394View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-d7826e94822da05cb9c2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-656039b1dd961fda4904View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-b19bd34b1ebead05ac65View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-97ac180f6d1c8c215ca1View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-2900000000-39c80e40c5435cf05394View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-4282a3b73324784a4088View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-de6900b5ecae080c15b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-280ab4235a4dffc8044fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi3-9400000000-58e470689f0010348e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-8bb4d370a97717061754View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-92886075d0b76e117cc7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-5900000000-375849fd3939bf16ab91View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-7900000000-34bd38a75dcd3bb2fb0eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012268
KNApSAcK IDNot Available
Chemspider ID7128
KEGG Compound IDC14396
BioCyc IDCPD0-2360
BiGG IDNot Available
Wikipedia LinkCumene
METLIN IDNot Available
PubChem Compound7406
PDB IDNot Available
ChEBI ID34656
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Eaton RW, Timmis KN: Characterization of a plasmid-specified pathway for catabolism of isopropylbenzene in Pseudomonas putida RE204. J Bacteriol. 1986 Oct;168(1):123-31. [PubMed:3019995 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .