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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:58:13 UTC
Update Date2023-02-21 17:24:00 UTC
HMDB IDHMDB0034177
Secondary Accession Numbers
  • HMDB34177
Metabolite Identification
Common Name(S)-4-(4-Methylphenyl)-2-pentanone
Description(S)-4-(4-Methylphenyl)-2-pentanone belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on (S)-4-(4-Methylphenyl)-2-pentanone.
Structure
Data?1677000240
SynonymsNot Available
Chemical FormulaC12H16O
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
IUPAC Name4-(4-methylphenyl)pentan-2-one
Traditional Name4-(4-methylphenyl)pentan-2-one
CAS Registry Number69657-27-8
SMILES
CC(CC(C)=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3
InChI KeyQPTHNVGZXBEQOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP2.99ALOGPS
logP3.19ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.56ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.11 m³·mol⁻¹ChemAxon
Polarizability20.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.07131661259
DarkChem[M-H]-138.1131661259
DeepCCS[M+H]+142.48530932474
DeepCCS[M-H]-139.74630932474
DeepCCS[M-2H]-175.55930932474
DeepCCS[M+Na]+150.89630932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.432859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-143.632859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-145.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-4-(4-Methylphenyl)-2-pentanoneCC(CC(C)=O)C1=CC=C(C)C=C11954.1Standard polar33892256
(S)-4-(4-Methylphenyl)-2-pentanoneCC(CC(C)=O)C1=CC=C(C)C=C11345.1Standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanoneCC(CC(C)=O)C1=CC=C(C)C=C11374.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-4-(4-Methylphenyl)-2-pentanone,1TMS,isomer #1CC(=CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C1532.4Semi standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TMS,isomer #1CC(=CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C1520.2Standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TMS,isomer #2C=C(CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C1467.3Semi standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TMS,isomer #2C=C(CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C1505.1Standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TBDMS,isomer #1CC(=CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C(C)(C)C1784.5Semi standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TBDMS,isomer #1CC(=CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C(C)(C)C1757.5Standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TBDMS,isomer #2C=C(CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C(C)(C)C1715.8Semi standard non polar33892256
(S)-4-(4-Methylphenyl)-2-pentanone,1TBDMS,isomer #2C=C(CC(C)C1=CC=C(C)C=C1)O[Si](C)(C)C(C)(C)C1719.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-5900000000-ae702395f3812f6f13b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 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 - (S)-4-(4-Methylphenyl)-2-pentanone 10V, Positive-QTOFsplash10-056r-0900000000-fdef2557b3bc124adc792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 20V, Positive-QTOFsplash10-0ar0-1900000000-14df986ad5a13bf9b9e52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 40V, Positive-QTOFsplash10-014l-7900000000-e1390edc717d86c8e1bb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 10V, Negative-QTOFsplash10-004i-0900000000-08489ef4f1169eb509ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 20V, Negative-QTOFsplash10-004i-2900000000-cb4cea30ff6ffe89a70a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 40V, Negative-QTOFsplash10-0a4i-9800000000-a31065b6d083e60ecd192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 10V, Negative-QTOFsplash10-004i-1900000000-06cf26cf9aed1f6601832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 20V, Negative-QTOFsplash10-0a7i-4900000000-a960862865b057a336c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 40V, Negative-QTOFsplash10-052f-9200000000-d3368ae5b31b7777a5fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 10V, Positive-QTOFsplash10-014l-2900000000-2b182999a0c0ac94ca672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 20V, Positive-QTOFsplash10-00kf-9600000000-5075c01f90cd4786ca7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-4-(4-Methylphenyl)-2-pentanone 40V, Positive-QTOFsplash10-0006-9100000000-40d0ce96f993c5316f7b2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB012469
KNApSAcK IDNot Available
Chemspider ID9172770
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10997578
PDB IDNot Available
ChEBI ID173483
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.