Back to Compounds

Showing Compound 4-Methoxyphenylacetic acid (FDB022832)

Record Information
Version1.0
Creation date2011-09-21 00:20:18 UTC
Update date2015-10-09 22:31:29 UTC
Primary IDFDB022832
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxyphenylacetic acid
Description4-Methoxyphenylacetic acid, also known as 2-(p-anisyl)acetic acid or homoanisic acid, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 4-Methoxyphenylacetic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 4-methoxyphenylacetic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Methoxyphenylacetic acid.
CAS Number104-01-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(4-Methoxyphenyl)acetic acidChEBI
(p-Methoxyphenyl)acetic acidChEBI
2-(p-Anisyl)acetic acidChEBI
4-Methoxybenzeneacetic acidChEBI
Homoanisic acidChEBI
p-Methoxy-alpha-toluic acidChEBI
p-Methoxyphenylacetic acidChEBI
(4-Methoxyphenyl)acetateGenerator
(p-Methoxyphenyl)acetateGenerator
2-(p-Anisyl)acetateGenerator
4-MethoxybenzeneacetateGenerator
HomoanisateGenerator
p-Methoxy-a-toluateGenerator
p-Methoxy-a-toluic acidGenerator
p-Methoxy-alpha-toluateGenerator
p-Methoxy-α-toluateGenerator
p-Methoxy-α-toluic acidGenerator
p-MethoxyphenylacetateGenerator
4-MethoxyphenylacetateGenerator
3-Methoxyphenylacetic acid, potassium saltMeSH
3-Methoxyphenylacetic acidMeSH
(4-Methoxy-phenyl)-acetateHMDB
(4-Methoxy-phenyl)-acetic acidHMDB
4-Methoxy phenylacetic acidHMDB
4-Methoxy-benzeneacetateHMDB
4-Methoxy-benzeneacetic acidHMDB
homo-P-Anisic acidHMDB
P-Methoxyphenyl-acetateHMDB
P-Methoxyphenyl-acetic acidHMDB
4-methoxy-benzeneacetatehmdb
4-methoxy-benzeneacetic acidhmdb
Homo-p-anisic acidhmdb
P-Methoxy-α-toluateGenerator
P-Methoxy-α-toluic acidGenerator
p-methoxyphenyl-acetatehmdb
p-methoxyphenyl-acetic acidhmdb
P-MethoxyphenylacetateGenerator
P-Methoxyphenylacetic acidChEBI
Predicted Properties
PropertyValueSource
Water Solubility1.43 g/LALOGPS
logP1.73ALOGPS
logP1.45ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O3
IUPAC name2-(4-methoxyphenyl)acetic acid
InChI IdentifierInChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI KeyNRPFNQUDKRYCNX-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(CC(O)=O)C=C1
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
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
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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-MS4-Methoxyphenylacetic acid, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-3f38b31d62021162fa79Spectrum
GC-MS4-Methoxyphenylacetic acid, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-3f38b31d62021162fa79Spectrum
Predicted GC-MS4-Methoxyphenylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4900000000-c0ac9a8c960efa14aa9eSpectrum
Predicted GC-MS4-Methoxyphenylacetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9610000000-827c52ec2601e1848c83Spectrum
Predicted GC-MS4-Methoxyphenylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-0900000000-9a07510e862a3a8fbc0f2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-4900000000-a51b42c5bcf30f73fa212012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9100000000-09ddc34c57dd8f759d362012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-dd75ebae080e8172f70b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0900000000-484c747c20eb441a0e702017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9500000000-41ce119cf280dbf7526d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0900000000-0f38d32c191cd9ba89322017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06dj-0900000000-b2cf5d48884871a755b12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5900000000-55e9339f98026f5943d32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-1b3f50229a3d0ec9c0bc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-2900000000-a9f561b97c1d5a1e63112021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-b841e9a4caa432e86a172021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-0900000000-68e12f60465e411079c32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-0b3e0467ba9195464cf32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-6f175172d619e7e483742021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID7406
ChEMBL IDCHEMBL1760597
KEGG Compound IDNot Available
Pubchem Compound ID7690
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02072
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference