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Showing Compound 1-(4-Methoxyphenyl)-2-propanone (FDB010873)

Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2019-11-26 03:04:13 UTC
Primary IDFDB010873
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(4-Methoxyphenyl)-2-propanone
Description1-(4-Methoxyphenyl)-2-propanone belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(4-Methoxyphenyl)-2-propanone is a sweet, anisic, and balsam tasting compound. 1-(4-Methoxyphenyl)-2-propanone is found, on average, in the highest concentration within anises (Pimpinella anisum). 1-(4-Methoxyphenyl)-2-propanone has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make 1-(4-methoxyphenyl)-2-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-2-propanone.
CAS Number122-84-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
(p-Methoxyphenyl)-2-propanonebiospider
1-(4-Methoxyphenyl)-2-propanonedb_source
1-(p-Anisyl)-2-propanonebiospider
1-(p-Methoxyphenyl)-2-propanonebiospider
2-Propanone, (p-methoxyphenyl)-biospider
2-Propanone, 1-(4-methoxyphenyl)-biospider
2-Propanone, 1-(p-methoxyphenyl)-biospider
p-Acetonylanisolebiospider
p-Methoxybenzyl methyl ketonebiospider
p-Methoxyphenylacetonebiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O2
IUPAC name1-(4-methoxyphenyl)propan-2-one
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
Isomeric SMILESCOC1=CC=C(CC(C)=O)C=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointMp 46°DFC
Boiling PointBp12 136-138°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 1.07DFC
Refractive Indexn20D 1.5253DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-19395666ea4a7facf293Spectrum
GC-MS1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-44778fdb56d419362f0bSpectrum
GC-MS1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-19395666ea4a7facf293Spectrum
GC-MS1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-44778fdb56d419362f0bSpectrum
Predicted GC-MS1-(4-Methoxyphenyl)-2-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9800000000-2d12abd5e7d647020c7aSpectrum
Predicted GC-MS1-(4-Methoxyphenyl)-2-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-84e15041ea5d7e701c3b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-d805085c618e330cc26b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-3900000000-01602a888dae5edd57d32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ad761c8660e75da8bcc92015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ef34c269fe492fbdd01e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-20f8d2a119641f8e6f122015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-0900000000-ac8aefbba6143fc77a712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dm-4900000000-46b49a572af7a0234c212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9300000000-1295651572f4022f41082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03kc-4900000000-42dbfb5d4d9cace8b9802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-5900000000-d9bf913c323d4d0f60ef2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-66e26f8f0fa9446909122021-09-25View Spectrum
NMRNot Available
ChemSpider ID21105938
ChEMBL IDCHEMBL473366
KEGG Compound IDNot Available
Pubchem Compound ID31231
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32891
CRC / DFC (Dictionary of Food Compounds) IDHBC01-O:FRL13-Y
EAFUS ID3172
Dr. Duke IDP-METHOXYPHENYLACETONE|ANISIC-KETONE|ANISKETONE|ANISYL KETONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005711
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 / Bioactivities
DescriptorIDDefinitionReference
Name48318 flavorDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  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.
spicy
  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.
balsam
  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 ReferenceNot Available