Record Information
Version1.0
Creation date2010-04-08 22:09:09 UTC
Update date2015-07-20 22:32:53 UTC
Primary IDFDB010502
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4'-Methoxyacetophenone
DescriptionTrace constit. of oil of Piper longum (long pepper). Present in cranberry (Vaccinium oxycoccus) and other fruits, tomato, anise (Pimpinella anisum), grilled and roasted beef and sherry. Flavouring ingredient and adjuvant; useful in vanilla, nut, tobacco and butter flavours
CAS Number100-06-1
Structure
Thumb
Synonyms
SynonymSource
1-(4-Methoxyphenyl)-ethanoneHMDB
1-(4-Methoxyphenyl)ethanonebiospider
4-Acetylanisolebiospider
4-Methoxy-acetophenonebiospider
4-Methoxyacetophenonebiospider
4-Methoxyphenyl methyl ketonebiospider
4'-Methoxy-acetophenoneHMDB
4'-Methoxyacetophenonedb_source
Acetanisoledb_source
Acetophenone, 4'-methoxy-biospider
Acetophenone, p-methoxy-biospider
Ethanone, 1-(4-methoxyphenyl)-biospider
FEMA 2005db_source
Linarodindb_source
P-acetylanisolebiospider
P-Methoxy-acetophenoneHMDB
P-methoxyacetophenonebiospider
P-metoxyacetophenonebiospider
Para-methoxyacetophenonebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.07 g/LALOGPS
logP1.82ALOGPS
logP1.37ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.28ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O2
IUPAC name1-(4-methoxyphenyl)ethan-1-one
InChI IdentifierInChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChI KeyInChIKey=NTPLXRHDUXRPNE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(C=C1)C(C)=O
Average Molecular Weight150
Monoisotopic Molecular Weight150
Classification
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol ether
  • Benzoyl
  • 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 71.98%; H 6.71%; O 21.31%DFC
Melting PointMp 38-39°DFC
Boiling PointBp15 138-139°DFC
Experimental Water SolubilityNot Available
Experimental logP1.74HANSCH,C ET AL. (1995)
Experimental pKapKa1 -4.81 (25°, H2SO4 aq.)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc5422View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c19187View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-4900000000-c9f5be49882a00ded896View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-861dd46badcb34e0f072View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-38c20646c05816cc908bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-4900000000-0831cbb3d37aeb598b6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2a2829588a725eaabaf1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-41c21874174fde2141cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar3-8900000000-defe3e6768f83be65615View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-aeafe190f2bb388caf11View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13835344
ChEMBL IDCHEMBL401912
KEGG Compound IDNot Available
Pubchem Compound ID7476
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32570
CRC / DFC (Dictionary of Food Compounds) IDFBR47-H:FBR44-E
EAFUS ID17
Dr. Duke IDP-METHOXY-ACETOPHENONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1000111
SuperScent ID7476
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
butter
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
caramel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
hawthorn
  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.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acacia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).