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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:05 UTC
Update Date2023-02-21 17:20:51 UTC
HMDB IDHMDB0031567
Secondary Accession Numbers
  • HMDB31567
Metabolite Identification
Common Name3-Methyl-4-phenyl-3-buten-2-one
Description3-Methyl-4-phenyl-3-buten-2-one belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Methyl-4-phenyl-3-buten-2-one is a berry, camphor, and fruity tasting compound. Based on a literature review very few articles have been published on 3-Methyl-4-phenyl-3-buten-2-one.
Structure
Data?1677000051
Synonyms
ValueSource
3-Benzylidene-2-butanoneHMDB
FEMA 2734HMDB
Chemical FormulaC11H12O
Average Molecular Weight160.2124
Monoisotopic Molecular Weight160.088815006
IUPAC Name(3Z)-3-methyl-4-phenylbut-3-en-2-one
Traditional Name(3Z)-3-methyl-4-phenylbut-3-en-2-one
CAS Registry Number1901-26-4
SMILES
CC(=O)C(\C)=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8-
InChI KeyBQJFBHBDOAIIGS-HJWRWDBZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
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 Solubility0.24 g/LALOGPS
logP2.58ALOGPS
logP2.86ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.56ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.97 m³·mol⁻¹ChemAxon
Polarizability17.92 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]+136.9330932474
DeepCCS[M-H]-134.38930932474
DeepCCS[M-2H]-170.00530932474
DeepCCS[M+Na]+145.08730932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+136.632859911
AllCCS[M+Na]+137.832859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-137.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-4-phenyl-3-buten-2-oneCC(=O)C(\C)=C/C1=CC=CC=C12016.6Standard polar33892256
3-Methyl-4-phenyl-3-buten-2-oneCC(=O)C(\C)=C/C1=CC=CC=C11342.5Standard non polar33892256
3-Methyl-4-phenyl-3-buten-2-oneCC(=O)C(\C)=C/C1=CC=CC=C11395.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-4-phenyl-3-buten-2-one,1TMS,isomer #1C=C(O[Si](C)(C)C)/C(C)=C\C1=CC=CC=C11497.4Semi standard non polar33892256
3-Methyl-4-phenyl-3-buten-2-one,1TMS,isomer #1C=C(O[Si](C)(C)C)/C(C)=C\C1=CC=CC=C11488.3Standard non polar33892256
3-Methyl-4-phenyl-3-buten-2-one,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C\C1=CC=CC=C11756.0Semi standard non polar33892256
3-Methyl-4-phenyl-3-buten-2-one,1TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)/C(C)=C\C1=CC=CC=C11705.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-4900000000-72d080e0d609e40d9b6d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-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 - 3-Methyl-4-phenyl-3-buten-2-one 10V, Positive-QTOFsplash10-03di-2900000000-fb2c649951e83652e2172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 20V, Positive-QTOFsplash10-03xu-4900000000-b4543686369bb9898d372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 40V, Positive-QTOFsplash10-0uxu-9300000000-965fd255f7721b7cf8532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 10V, Negative-QTOFsplash10-0a4i-0900000000-add03102c04a9d5fbbcb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 20V, Negative-QTOFsplash10-0aor-1900000000-64e31d0f4a90289919bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 40V, Negative-QTOFsplash10-014l-6900000000-d5bf7af438778b41b81c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 10V, Negative-QTOFsplash10-0a4i-0900000000-670eabbc1acdf7ee75672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 20V, Negative-QTOFsplash10-066u-3900000000-4e0fef32d1b67a5708952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 40V, Negative-QTOFsplash10-00kf-9600000000-42b126296e3c9f01bb292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 10V, Positive-QTOFsplash10-03dl-5900000000-dadf8212a9fe0d2bfc202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 20V, Positive-QTOFsplash10-0006-9400000000-58e294c0c880476b23d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-4-phenyl-3-buten-2-one 40V, Positive-QTOFsplash10-0006-9300000000-5296cdafa05c5d8e7bb92021-09-24Wishart 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
  • 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 IDFDB008182
KNApSAcK IDNot Available
Chemspider ID4511767
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355902
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .