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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:37 UTC
Update Date2022-03-07 02:52:52 UTC
HMDB IDHMDB0031208
Secondary Accession Numbers
  • HMDB31208
Metabolite Identification
Common Name1-Phenyl-1-pentanone
Description1-Phenyl-1-pentanone, also known as butyl phenyl ketone or pentanophenone, 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. 1-Phenyl-1-pentanone is a balsam and valerian tasting compound. 1-Phenyl-1-pentanone has been detected, but not quantified in, a few different foods, such as celery stalks (Apium graveolens var. dulce), green vegetables, and wild celeries (Apium graveolens). This could make 1-phenyl-1-pentanone a potential biomarker for the consumption of these foods. 1-Phenyl-1-pentanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 1-Phenyl-1-pentanone.
Structure
Data?1563862095
Synonyms
ValueSource
Butyl phenyl ketoneChEBI
PentanophenoneChEBI
1-Phenyl-1-pentanoneChEBI
1-BenzoylbutaneHMDB
1-Phenylpentan-1-oneHMDB
N-Butyl phenyl ketoneHMDB
Valerophenone, 8ciHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name1-phenylpentan-1-one
Traditional Namevalerophenone
CAS Registry Number1009-14-9
SMILES
CCCCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI KeyXKGLSKVNOSHTAD-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
  • Butyrophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-9.4 °CNot Available
Boiling Point245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility137.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.202 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.94ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)17.19ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.29 m³·mol⁻¹ChemAxon
Polarizability19.35 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]+137.47231661259
DarkChem[M-H]-136.4931661259
DeepCCS[M+H]+139.33430932474
DeepCCS[M-H]-135.50330932474
DeepCCS[M-2H]-173.11630932474
DeepCCS[M+Na]+148.65530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenyl-1-pentanoneCCCCC(=O)C1=CC=CC=C11914.6Standard polar33892256
1-Phenyl-1-pentanoneCCCCC(=O)C1=CC=CC=C11339.1Standard non polar33892256
1-Phenyl-1-pentanoneCCCCC(=O)C1=CC=CC=C11357.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-pentanone EI-B (Non-derivatized)splash10-0a4i-3900000000-d4ceda523827189bf3d12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-pentanone EI-B (Non-derivatized)splash10-0a6r-6900000000-19cf24e12d8e892de5bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-pentanone EI-B (Non-derivatized)splash10-0a4i-3900000000-d4ceda523827189bf3d12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenyl-1-pentanone EI-B (Non-derivatized)splash10-0a6r-6900000000-19cf24e12d8e892de5bf2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-a799c1fe34d2df4c7b3b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-pentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-1-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 - 1-Phenyl-1-pentanone 10V, Positive-QTOFsplash10-03di-0900000000-508925565ed1511057792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 20V, Positive-QTOFsplash10-0a4i-3900000000-84b66cc246780103d09d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 40V, Positive-QTOFsplash10-0a4i-9500000000-832dc015b40ea59882352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 10V, Negative-QTOFsplash10-03di-0900000000-1ee9af4371bc1f5735662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 20V, Negative-QTOFsplash10-03di-2900000000-5578e0014a2837dd9a2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 40V, Negative-QTOFsplash10-00or-9800000000-6a186a73c1c7aba1f2d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 10V, Negative-QTOFsplash10-03di-0900000000-bd5a0b9e0df7744b272c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 20V, Negative-QTOFsplash10-03xr-4900000000-25940a07a41960c797cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 40V, Negative-QTOFsplash10-004i-9000000000-908dca0534141ebaccc42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 10V, Positive-QTOFsplash10-03di-1900000000-4403dd2fb8c873eb82e92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 20V, Positive-QTOFsplash10-006x-6900000000-07895cc4b654c3aa92172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-1-pentanone 40V, Positive-QTOFsplash10-004i-9100000000-7be04ec33e95a60074b12021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB003231
KNApSAcK IDC00056271
Chemspider ID59482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkValerophenone
METLIN IDNot Available
PubChem Compound66093
PDB IDNot Available
ChEBI ID36812
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1296281
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.. .