Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2015-07-20 22:36:05 UTC
Primary IDFDB010873
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(4-Methoxyphenyl)-2-propanone
DescriptionIsol. from anise oil, fennel oil and oil of star anise fruit (Illicium verum)
CAS Number122-84-9
Structure
Thumb
Synonyms
SynonymSource
(p-Methoxyphenyl)-2-propanonebiospider
1-(4-Methoxyphenyl)-2-propanonedb_source
1-(4-Methoxyphenyl)acetonebiospider
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
4-Methoxybenzyl methyl ketonebiospider
4-Methoxyphenoxyacetonebiospider
4-Methoxyphenylacetonebiospider
4'-Methoxyphenyl-2-propanonebiospider
Anisketonebiospider
Anisyl ketonedb_source
Anisyl methyl ketonebiospider
Anisylacetone?db_source
FEMA 2674db_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=WFWKNGZODAOLEO-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(CC(C)=O)C=C1
Average Molecular Weight164
Monoisotopic Molecular Weight164
Classification
DescriptionThis compound 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
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ketone
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-19395666ea4a7facf293View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-44778fdb56d419362f0bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9800000000-2d12abd5e7d647020c7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0900000000-84e15041ea5d7e701c3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0900000000-d805085c618e330cc26bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014m-3900000000-01602a888dae5edd57d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ad761c8660e75da8bcc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ef34c269fe492fbdd01eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-20f8d2a119641f8e6f12View in MoNA
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
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
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
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 Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).