1-(P-METHOXYPHENYL)-2-PROPANONE (CHEM007303)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:23:57 UTC
Update Date2016-11-09 01:09:54 UTC
Accession NumberCHEM007303
Identification
Common Name1-(P-METHOXYPHENYL)-2-PROPANONE
ClassSmall Molecule
Description1-(4-Methoxyphenyl)-2-propanone is found in anise. 1-(4-Methoxyphenyl)-2-propanone is isolated from anise oil, fennel oil and oil of star anise fruit (Illicium verum).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(4-Methoxyphenyl)acetoneChEMBL, HMDB
(P-Methoxyphenyl)-2-propanoneHMDB
1-(P-Anisyl)-2-propanoneHMDB
1-(P-Methoxyphenyl)-2-propanoneHMDB
4'-Methoxyphenyl-2-propanoneHMDB
4-Methoxybenzyl methyl ketoneHMDB
4-MethoxyphenoxyacetoneHMDB
4-MethoxyphenylacetoneHMDB
AnisketoneHMDB
Anisyl ketoneHMDB
Anisyl methyl ketoneHMDB
Anisylacetone?HMDB
FEMA 2674HMDB
P-AcetonylanisoleHMDB
P-Methoxybenzyl methyl ketoneHMDB
P-MethoxyphenylacetoneHMDB
Chemical FormulaC10H12O2
Average Molecular Mass164.201 g/mol
Monoisotopic Mass164.084 g/mol
CAS Registry Number122-84-9
IUPAC Name1-(4-methoxyphenyl)propan-2-one
Traditional Name1-(4-methoxyphenyl)propan-2-one
SMILESCOC1=CC=C(CC(C)=O)C=C1
InChI IdentifierInChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI KeyWFWKNGZODAOLEO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP1.87ALOGPS
logP1.78ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)15.82ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.38 m³·mol⁻¹ChemAxon
Polarizability17.84 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf293Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf293Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9800000000-2d12abd5e7d647020c7aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-84e15041ea5d7e701c3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-d805085c618e330cc26bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-3900000000-01602a888dae5edd57d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ad761c8660e75da8bcc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ef34c269fe492fbdd01eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-20f8d2a119641f8e6f12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-0900000000-ac8aefbba6143fc77a71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-4900000000-46b49a572af7a0234c21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9300000000-1295651572f4022f4108Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03kc-4900000000-42dbfb5d4d9cace8b980Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-5900000000-d9bf913c323d4d0f60efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-66e26f8f0fa944690912Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032891
FooDB IDFDB010873
Phenol Explorer IDNot Available
KNApSAcK IDC00052190
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21105938
ChEBI IDNot Available
PubChem Compound ID31231
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.