Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:03 UTC
Primary IDFDB015037
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(4-Methylphenyl)-2-butanone
Description4-(4-Methylphenyl)-2-butanone belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 4-(4-Methylphenyl)-2-butanone is a very sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-(4-Methylphenyl)-2-butanone.
CAS Number7774-79-0
Structure
Thumb
Synonyms
SynonymSource
4-(4-Tolyl)-2-butanoneHMDB
4-(P-Tolyl)-2-butanoneHMDB
4-P-Tolyl-2-butanoneHMDB
FEMA 3074HMDB
P-MethylbenzylacetoneHMDB
2-Butanone, 4-(4-methylphenyl)-biospider
2-Butanone, 4-p-tolyl-biospider
4-(p-Tolyl)-2-butanonebiospider
4-p-Tolyl-2-butanonedb_source
Methylbenzylacetone, p-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP2.47ALOGPS
logP2.9ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.59ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.56 m³·mol⁻¹ChemAxon
Polarizability19.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O
IUPAC name4-(4-methylphenyl)butan-2-one
InChI IdentifierInChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
InChI KeyBUIRDOGDCJQFDA-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CCC1=CC=C(C)C=C1
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
Classification
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.6 69°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-(4-Methylphenyl)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-6900000000-61d9a5087a2d3aaf4404Spectrum
Predicted GC-MS4-(4-Methylphenyl)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0900000000-4a7921ac34a02e82f5fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r2-1900000000-9043d8e34b59fab0ba0cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9800000000-9c2d22eed7ec6ea3797aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-fe4e320d4d35f04c2e83Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-58e1a9a0ad11f2ad58c9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9500000000-4c2233bf3c9cd1c8ed4dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-64887b4443a93ac6ed64Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-22810491f0f747623283Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-8287da4cbb5bed3f0e0dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fs-1900000000-b5aa0b4f40ec628b62a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-5900000000-3c332259c8839a266425Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9600000000-c31ff4cece76b4d101b1Spectrum
NMRNot Available
ChemSpider ID4576429
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463908
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36183
CRC / DFC (Dictionary of Food Compounds) IDJXY36-C:JXY36-C
EAFUS ID3690
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035011
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
very sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
gardenia
  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