ContaminantDB: 2-METHOXYBENZOIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:06 UTC

Update Date

2016-11-09 01:09:44 UTC

Accession Number

CHEM006465

Identification

Common Name

2-METHOXYBENZOIC ACID

Class

Small Molecule

Description

A methoxybenzoic acid that is the methyl ether of salicylic acid.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Anisic acid	ChEBI
2-Methoxy-benzoic acid	ChEBI
O-Anisic acid	ChEBI
O-Methoxybenzoic acid	ChEBI
Ortho-methoxybenzoic acid	ChEBI
Salicylic acid methyl ether	ChEBI
2-Anisate	Generator
2-Methoxy-benzoate	Generator
O-Anisate	Generator
O-Methoxybenzoate	Generator
Ortho-methoxybenzoate	Generator
Salicylate methyl ether	Generator
2-Methoxybenzoate	Generator
2-Methoxybenzoic acid, sodium salt	MeSH
BENZOIC ACID,2-methoxy	HMDB
FEMA 3943	HMDB
O-Anisic acid, 8ci	HMDB
O-Methoxy benzoic acid	HMDB
O-Methylsalicylic acid	HMDB
O-Methylsalicylate	Generator
2-Methoxybenzoic acid	MeSH

Chemical Formula

C₈H₈O₃

Average Molecular Mass

152.147 g/mol

Monoisotopic Mass

152.047 g/mol

CAS Registry Number

579-75-9

IUPAC Name

2-methoxybenzoic acid

Traditional Name

o-anisic acid

SMILES

COC1=CC=CC=C1C(O)=O

InChI Identifier

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

InChI Key

ILUJQPXNXACGAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 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

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

O-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

methoxybenzoic acid (CHEBI:421840 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.01 g/L	ALOGPS
logP	1.67	ALOGPS
logP	1.47	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-4.9	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	14.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pki-9600000000-fbe367b85c1ed8dc75aa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pki-9600000000-fbe367b85c1ed8dc75aa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgr-6900000000-a3ee33481c72ea8b2e88	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9420000000-3dc31e496fbaeb3ac3bf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-2ec02738512fec538d47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-3900000000-d6fc6b20fe7614a09f5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004l-9000000000-616484432f9d11c3ac1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0ikc-9000000000-d2000913539e4a48bd80	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-12ccf8ba5a601f24ec99	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-6aea479dc8cb85208bc7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-cfade89e06a07686d38a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-03695276db5701bc1976	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-e0698fddeefa01c9865a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-b29a23c8ebbae598f143	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-7406abcc953b6b810b16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-87925ef9b6224769d4f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-616484432f9d11c3ac1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-0ikc-9000000000-d6971f5d797c060b06f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0900000000-6e298c1c83c366aa6a16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-000i-3900000000-d6fc6b20fe7614a09f5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0900000000-2ec02738512fec538d47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-0ff5903fa18480ff48de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0900000000-35223e7d1839ad857e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8b12afbeeb635686fe9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-c4f59c065297775b6bd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9200000000-b8ba4fc1f6366c6a4e3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0900000000-d7d003cd059bac93e850	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-f5f063192382e0bba545	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9400000000-3ba06e7b78fa225f347f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum