ChemFOnt: Showing chemical card for 2-hydroxy-6-methylbenzoic acid (CFc000130846)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:34 UTC

Chemfont ID

CFc000130846

Molecule Identification

Common Name

2-hydroxy-6-methylbenzoic acid

Definition

6-methylsalicylic acid, also known as methylsalicylate or 2,6-cresotic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 6-methylsalicylic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,6-Cresotic acid	ChEBI
2-Hydroxy-6-methylbenzoic acid	ChEBI
2-Hydroxymethylbenzoic acid	ChEBI
6-Hydroxy-O-toluic acid	ChEBI
6-Methyl-2-hydroxybenzenecarboxylate	ChEBI
Methylsalicylic acid	ChEBI
2,6-Cresotate	Generator
2-Hydroxy-6-methylbenzoate	Generator
2-Hydroxymethylbenzoate	Generator
6-Hydroxy-O-toluate	Generator
6-Methyl-2-hydroxybenzenecarboxylic acid	Generator
Methylsalicylate	Generator
6-Methylsalicylate	Generator
6-Methylsalicylic acid	KEGG

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.149

Monoisotopic Molecular Weight

152.047344118

IUPAC Name

2-hydroxy-6-methylbenzoic acid

Traditional Name

methylsalicylic acid

CAS Registry Number

612-20-4

SMILES

CC1=C(C(O)=O)C(O)=CC=C1

InChI Identifier

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

InChI Key

HCJMNOSIAGSZBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acids

Alternative Parents

Substituents

Salicylic acid
Benzoic acid
Benzoyl
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:17637 )
Monocyclic aromatic polyketides (C02657 )
Monocyclic aromatic polyketides (LMPK13010002 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.93 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.49	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.34 m³·mol⁻¹	ChemAxon
Polarizability	14.81 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

External Links

HMDB ID

HMDB0150437

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00002658

Chemspider ID

Not Available

KEGG Compound ID

C02657

BioCyc ID

CPD-637

BiGG ID

Not Available

Wikipedia Link

Methylsalicylic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17637

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-6-methylbenzoic acid (CFc000130846)

MOL for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

3D MOL for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

3D SDF for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

3D-SDF for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

PDB for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

3D PDB for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

SMILES for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

INCHI for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

Structure for CFc000130846 (2-hydroxy-6-methylbenzoic acid)

3D Structure for CFc000130846 (2-hydroxy-6-methylbenzoic acid)