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Showing Compound 1-(4-Methoxyphenyl)-1-penten-3-one (FDB002870)

Record Information
Version1.0
Creation date2010-04-08 22:05:33 UTC
Update date2015-07-20 21:49:00 UTC
Primary IDFDB002870
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number104-27-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-(P-Methoxyphenyl)-1-penten-3-oneHMDB
EthoneHMDB
Ethyl P-methoxystyryl ketoneHMDB
FEMA 2673HMDB
1-(4-Methoxyphenyl)-1-penten-3-onedb_source
1-Penten-3-one, 1-(4-methoxyphenyl)-biospider
1-Penten-3-one, 1-(p-methoxyphenyl)-biospider
Ethyl p-methoxystyryl ketonedb_source
Predicted 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
Chemical FormulaC12H14O2
IUPAC name(1E)-1-(4-methoxyphenyl)pent-1-en-3-one
InChI IdentifierInChI=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
Isomeric SMILESCCC(=O)\C=C\C1=CC=C(OC)C=C1
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
Classification
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
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 75.76%; H 7.42%; O 16.82%DFC
Melting PointMp 61.3-61.9°DFC
Boiling PointBp12 278°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, GC-MS Spectrumsplash10-03di-3900000000-9e477ebf4e87fe2634e2Spectrum
GC-MS1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, GC-MS Spectrumsplash10-03di-3900000000-9e477ebf4e87fe2634e2Spectrum
Predicted GC-MS1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-003r-3900000000-c827736b9453aed65b96Spectrum
Predicted GC-MS1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-9927593fee9f077a81822017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007o-4900000000-138f6917d9b7515c53eb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9400000000-9c8def79e07c5b6727a52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-82fd1756b7adc842da6f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-6daba471ee49fa46ecd92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dj-3900000000-e807f7025e99274781832017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-bf8db6044c7b8a50701c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015i-1900000000-4945cca883e4385275452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-6900000000-d9deea4a22dd7bc4df892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-b84cf3b03335a08602802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-3900000000-c8c3180f127eba20e4272021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9500000000-0fdd00bfa34220d3911f2021-09-23View Spectrum
NMRNot Available
ChemSpider ID4707135
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5803450
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30905
CRC / DFC (Dictionary of Food Compounds) IDCOL40-C:COL62-K
EAFUS ID2218
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1031951
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
dry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heliotrope
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference