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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:19 UTC
Update Date2019-07-23 06:10:08 UTC
HMDB IDHMDB0032025
Secondary Accession Numbers
  • HMDB32025
Metabolite Identification
Common Name4'-Isopropylacetophenone
Description4'-Isopropylacetophenone, also known as (4-isopropylphenyl)ethanone or cuminone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4'-Isopropylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). 4'-Isopropylacetophenone is a herbal, spicy, and woody.
Structure
Data?1563862208
Synonyms
ValueSource
(4-Isopropylphenyl)ethanoneHMDB
1-(4-(1-Methylethyl)phenyl)-ethanoneHMDB
1-(4-(1-Methylethyl)phenyl)ethan-1-oneHMDB
1-(4-(1-Methylethyl)phenyl)ethanoneHMDB
1-(4-Isopropylphenyl)ethanoneHMDB
1-[4-(1-Methylethyl)phenyl]-ethanoneHMDB
1-[4-(1-Methylethyl)phenyl]ethanone, 9ciHMDB
1-[4-(Propan-2-yl)phenyl]ethanoneHMDB
4'-Isopropyl-acetophenoneHMDB
4-IsopropylacetophenoneHMDB
Acetophenone, 4'-isopropyl- (8ci)HMDB
CuminoneHMDB
FEMA 2927HMDB
Methyl p-cumyl ketoneHMDB
Methyl p-isopropylphenyl ketoneHMDB
p-AcetylcumeneHMDB
p-IsopropylacetophenoneHMDB
p-IsopropylacetylbenzeneHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name1-[4-(propan-2-yl)phenyl]ethan-1-one
Traditional NameP-isopropylacetophenone
CAS Registry Number645-13-6
SMILES
CC(C)C1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
InChI KeyPDLCCNYKIIUWHA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Monoterpenoid
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.98Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.12ALOGPS
logP2.78ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.65 m³·mol⁻¹ChemAxon
Polarizability19.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9600000000-4d5212924d216e344ed2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9600000000-4d5212924d216e344ed2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-4900000000-371a43094d1b59aca250Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-6d0ddaa9231ffecf332fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-7feabdb3db5d1abfb8b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-4900000000-8692ce63c2575167b95eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6393e57a4daf9e75f06aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-79051021bec17cd5fe5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-2900000000-48189ab8e2508b549882Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008723
KNApSAcK IDNot Available
Chemspider ID21105931
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12578
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .