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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:36 UTC
Update Date2021-10-13 06:54:34 UTC
HMDB IDHMDB0036183
Secondary Accession Numbers
  • HMDB36183
Metabolite Identification
Common 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.
Structure
Data?1563862833
Synonyms
ValueSource
4-(4-Tolyl)-2-butanoneHMDB
4-(P-Tolyl)-2-butanoneHMDB
4-P-Tolyl-2-butanoneHMDB
FEMA 3074HMDB
P-MethylbenzylacetoneHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name4-(4-methylphenyl)butan-2-one
Traditional Nametolbutone
CAS Registry Number7774-79-0
SMILES
CC(=O)CCC1=CC=C(C)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point243.00 to 244.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.491 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP10(2.47) g/LALOGPS
logP10(2.9) g/LChemAxon
logS10(-3.4) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.81831661259
DarkChem[M-H]-135.99731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Methylphenyl)-2-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6900000000-61d9a5087a2d3aaf44042017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(4-Methylphenyl)-2-butanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 10V, Positive-QTOFsplash10-03dj-0900000000-4a7921ac34a02e82f5fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 20V, Positive-QTOFsplash10-06r2-1900000000-9043d8e34b59fab0ba0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 40V, Positive-QTOFsplash10-0pdl-9800000000-9c2d22eed7ec6ea3797a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 10V, Negative-QTOFsplash10-03di-0900000000-fe4e320d4d35f04c2e832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 20V, Negative-QTOFsplash10-03di-2900000000-58e1a9a0ad11f2ad58c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 40V, Negative-QTOFsplash10-0a4l-9500000000-4c2233bf3c9cd1c8ed4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 10V, Negative-QTOFsplash10-03di-3900000000-64887b4443a93ac6ed642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 20V, Negative-QTOFsplash10-0a4i-9400000000-22810491f0f7476232832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 40V, Negative-QTOFsplash10-052f-9100000000-8287da4cbb5bed3f0e0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 10V, Positive-QTOFsplash10-08fs-1900000000-b5aa0b4f40ec628b62a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 20V, Positive-QTOFsplash10-0a4l-5900000000-3c332259c8839a2664252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(4-Methylphenyl)-2-butanone 40V, Positive-QTOFsplash10-056u-9600000000-c31ff4cece76b4d101b12021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB015037
KNApSAcK IDNot Available
Chemspider ID4576429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035011
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.. .