Showing Compound 4-Methoxyphenylacetic acid (FDB022832)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:18 UTC

Update date

2015-10-09 22:31:29 UTC

Primary ID

FDB022832

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methoxyphenylacetic acid

Description

4-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 Number

104-01-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(4-Methoxy-phenyl)-acetate	HMDB
(4-Methoxy-phenyl)-acetic acid	HMDB
(4-Methoxyphenyl)acetate	Generator
(4-Methoxyphenyl)acetic acid	ChEBI
(p-Methoxyphenyl)acetate	Generator
(p-Methoxyphenyl)acetic acid	ChEBI
2-(p-Anisyl)acetate	Generator
2-(p-Anisyl)acetic acid	ChEBI
3-Methoxyphenylacetic acid	MeSH
3-Methoxyphenylacetic acid, potassium salt	MeSH

Showing 1 to 10 of 38 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.43 g/L	ALOGPS
logP	1.73	ALOGPS
logP	1.45	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.83 m³·mol⁻¹	ChemAxon
Polarizability	16.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10O3

IUPAC name

2-(4-methoxyphenyl)acetic acid

InChI Identifier

InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

NRPFNQUDKRYCNX-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C(CC(O)=O)C=C1

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

Classification

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:55501 )
monomethoxybenzene (CHEBI:55501 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methoxyphenylacetic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-3f38b31d62021162fa79	Spectrum
GC-MS	4-Methoxyphenylacetic acid, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-3f38b31d62021162fa79	Spectrum
Predicted GC-MS	4-Methoxyphenylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4900000000-c0ac9a8c960efa14aa9e	Spectrum
Predicted GC-MS	4-Methoxyphenylacetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9610000000-827c52ec2601e1848c83	Spectrum
Predicted GC-MS	4-Methoxyphenylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0900000000-9a07510e862a3a8fbc0f	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-4900000000-a51b42c5bcf30f73fa21	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9100000000-09ddc34c57dd8f759d36	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-dd75ebae080e8172f70b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0900000000-484c747c20eb441a0e70	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9500000000-41ce119cf280dbf7526d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0900000000-0f38d32c191cd9ba8932	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dj-0900000000-b2cf5d48884871a755b1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5900000000-55e9339f98026f5943d3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1b3f50229a3d0ec9c0bc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-2900000000-a9f561b97c1d5a1e6311	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-b841e9a4caa432e86a17	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-0900000000-68e12f60465e411079c3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-0b3e0467ba9195464cf3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-6f175172d619e7e48374	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

External Links

ChemSpider ID

7406

ChEMBL ID

CHEMBL1760597

KEGG Compound ID

Not Available

Pubchem Compound ID

7690

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02072

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 4-Methoxyphenylacetic acid (FDB022832)

Structure for FDB022832 (4-Methoxyphenylacetic acid)