Showing Compound 3-Methoxybenzoic acid (FDB010546)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:11 UTC

Update date

2015-07-20 22:33:31 UTC

Primary ID

FDB010546

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methoxybenzoic acid

Description

3-Methoxybenzoic acid, also known as 3-methoxybenzoate, belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Based on a literature review a significant number of articles have been published on 3-Methoxybenzoic acid.

CAS Number

586-38-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
3-Anisic acid	HMDB, MeSH
3-Methoxy-benzoate	Generator, HMDB
3-Methoxy-benzoic acid	ChEMBL, HMDB
3-Methoxybenzoate	Generator
Benzoic acid, 3-methoxy-	biospider
BENZOIC ACID,3-methoxy	HMDB
BENZOIC ACID,3-METHOXY	biospider
FEMA 3944	HMDB
m-Anisic acid	HMDB, MeSH
M-anisic acid	biospider

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.48 g/L	ALOGPS
logP	1.61	ALOGPS
logP	1.47	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.84	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	2	ChemAxon
Refractivity	39.78 m³·mol⁻¹	ChemAxon
Polarizability	14.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H8O3

IUPAC name

3-methoxybenzoic acid

InChI Identifier

InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

XHQZJYCNDZAGLW-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

Classification

Description

Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp10 170-172°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	2.02	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 63.15%; H 5.30%; O 31.55%	DFC
Melting Point	Mp 110.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methoxybenzoic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-7661c4fb763d3d32a93a	Spectrum
GC-MS	3-Methoxybenzoic acid, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-7661c4fb763d3d32a93a	Spectrum
Predicted GC-MS	3-Methoxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pc9-3900000000-5dde7826173a160054a3	Spectrum
Predicted GC-MS	3-Methoxybenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05g0-9730000000-76d5238ba897f478d4a2	Spectrum
Predicted GC-MS	3-Methoxybenzoic 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 - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-e0c6a3f7aaa842aa4bad	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4l-5900000000-a0afd60ad86f2abdcac1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-052f-9500000000-abf572c0a09b4666de1e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-9300000000-6d3d537fa07182bf201c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-9200000000-dadce70b2d50285cc137	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0006-9200000000-065f395ffce09791de6e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-e0c6a3f7aaa842aa4bad	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-5900000000-a0afd60ad86f2abdcac1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-6d3d537fa07182bf201c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-052f-9500000000-abf572c0a09b4666de1e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-9fa719720d0a6ae2fd19	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0006-9200000000-dadce70b2d50285cc137	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-80b30593065e68c755b4	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-794859a5987c79f5ff7d	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-670725344e31c004c930	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-af74cdcefba99038e486	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-1900000000-1ceb43f15cf3056c4e0f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9300000000-25d541ea168aa110de2b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-a837b6975cbd7c1a79ca	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-d22d130da7710d898328	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9100000000-8166c4bfbc52e4d5b294	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-1ef1b4dd010d539407c9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1900000000-0432035fbfa685089983	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-3dfd710fcb32111db4c4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10977

ChEMBL ID

CHEMBL22425

KEGG Compound ID

Not Available

Pubchem Compound ID

11461

Pubchem Substance ID

Not Available

ChEBI ID

30816

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32606

CRC / DFC (Dictionary of Food Compounds) ID

FCR67-U:FCR67-U

EAFUS ID

2205

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

Show entries

Search:

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

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Methoxybenzoic acid (FDB010546)

Structure for FDB010546 (3-Methoxybenzoic acid)