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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:46 UTC
Update Date2023-02-21 17:19:45 UTC
HMDB IDHMDB0030905
Secondary Accession Numbers
  • HMDB30905
Metabolite Identification
Common Name1-(4-Methoxyphenyl)-1-penten-3-one
Description1-(4-Methoxyphenyl)-1-penten-3-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-(4-Methoxyphenyl)-1-penten-3-one is a sweet, almond, and anisic tasting compound. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-1-penten-3-one.
Structure
Data?1676999985
Synonyms
ValueSource
1-(P-Methoxyphenyl)-1-penten-3-oneHMDB
EthoneHMDB
Ethyl P-methoxystyryl ketoneHMDB
FEMA 2673HMDB
Chemical FormulaC12H14O2
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
IUPAC Name(1E)-1-(4-methoxyphenyl)pent-1-en-3-one
Traditional Name(1E)-1-(4-methoxyphenyl)pent-1-en-3-one
CAS Registry Number104-27-8
SMILES
CCC(=O)\C=C\C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+
InChI KeySLDQOBRACOQXGE-QPJJXVBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Enone
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61.3 - 61.9 °CNot Available
Boiling Point278.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility289.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.658 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP2.72ALOGPS
logP3.01ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity57.7 m³·mol⁻¹ChemAxon
Polarizability21.59 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
DeepCCS[M+H]+142.40130932474
DeepCCS[M-H]-140.01930932474
DeepCCS[M-2H]-174.65330932474
DeepCCS[M+Na]+149.27630932474
AllCCS[M+H]+142.732859911
AllCCS[M+H-H2O]+138.532859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.832859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(4-Methoxyphenyl)-1-penten-3-oneCCC(=O)\C=C\C1=CC=C(OC)C=C12596.8Standard polar33892256
1-(4-Methoxyphenyl)-1-penten-3-oneCCC(=O)\C=C\C1=CC=C(OC)C=C11631.5Standard non polar33892256
1-(4-Methoxyphenyl)-1-penten-3-oneCCC(=O)\C=C\C1=CC=C(OC)C=C11778.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(4-Methoxyphenyl)-1-penten-3-one,1TMS,isomer #1CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C1907.2Semi standard non polar33892256
1-(4-Methoxyphenyl)-1-penten-3-one,1TMS,isomer #1CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C1876.5Standard non polar33892256
1-(4-Methoxyphenyl)-1-penten-3-one,1TBDMS,isomer #1CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C2174.0Semi standard non polar33892256
1-(4-Methoxyphenyl)-1-penten-3-one,1TBDMS,isomer #1CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C2114.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one EI-B (Non-derivatized)splash10-03di-3900000000-9e477ebf4e87fe2634e22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one EI-B (Non-derivatized)splash10-03di-3900000000-9e477ebf4e87fe2634e22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-3900000000-c827736b9453aed65b962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 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-(4-Methoxyphenyl)-1-penten-3-one 10V, Positive-QTOFsplash10-0006-0900000000-9927593fee9f077a81822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Positive-QTOFsplash10-007o-4900000000-138f6917d9b7515c53eb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Positive-QTOFsplash10-0udi-9400000000-9c8def79e07c5b6727a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 10V, Negative-QTOFsplash10-000i-0900000000-82fd1756b7adc842da6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Negative-QTOFsplash10-000i-1900000000-6daba471ee49fa46ecd92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Negative-QTOFsplash10-06dj-3900000000-e807f7025e99274781832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 10V, Negative-QTOFsplash10-000i-0900000000-bf8db6044c7b8a50701c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Negative-QTOFsplash10-015i-1900000000-4945cca883e4385275452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Negative-QTOFsplash10-014i-6900000000-d9deea4a22dd7bc4df892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 10V, Positive-QTOFsplash10-0006-0900000000-b84cf3b03335a08602802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Positive-QTOFsplash10-00dl-3900000000-c8c3180f127eba20e4272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Positive-QTOFsplash10-004i-9500000000-0fdd00bfa34220d3911f2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB002870
KNApSAcK IDNot Available
Chemspider ID4707135
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5803450
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031951
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.. .