Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2015-07-20 22:25:21 UTC
Primary IDFDB008723
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4'-Isopropylacetophenone
DescriptionFlavouring ingredient
CAS Number645-13-6
Structure
Thumb
Synonyms
SynonymSource
(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
1-[4-(1-Methylethyl)phenyl]ethanone, 9CIdb_source
1-[4-(propan-2-yl)phenyl]ethanonebiospider
Acetophenone, 4'-isopropyl-biospider
Acetophenone, 4'-isopropyl- (8CI)biospider
Acetylcumene, p-biospider
Ethanone, 1-(4-(1-methylethyl)phenyl)-biospider
Ethanone, 1-[4-(1-methylethyl)phenyl]-biospider
Isopropylacetylbenzene, p-biospider
P-isopropylacetophenonebiospider
P-IsopropylacetylbenzeneHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O
IUPAC name1-[4-(propan-2-yl)phenyl]ethan-1-one
InChI IdentifierInChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
InChI KeyPDLCCNYKIIUWHA-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=C(C=C1)C(C)=O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.44%; H 8.70%; O 9.86%DFC
Melting PointNot Available
Boiling PointBp0.8 68-72°DFC
Experimental Water SolubilityNot Available
Experimental logP2.98HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9600000000-4d5212924d216e344ed2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9600000000-4d5212924d216e344ed2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-4900000000-371a43094d1b59aca250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-6d0ddaa9231ffecf332fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-7feabdb3db5d1abfb8b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-4900000000-8692ce63c2575167b95eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6393e57a4daf9e75f06aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-79051021bec17cd5fe5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-2900000000-48189ab8e2508b549882View in MoNA
ChemSpider ID21105931
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12578
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32025
CRC / DFC (Dictionary of Food Compounds) IDDTC82-R:DTC82-R
EAFUS ID1908
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033991
SuperScent IDNot Available
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
spicy
  1. 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.
herbal
  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