ChemFOnt: Showing chemical card for 2,4-dihydroxy-6-methylbenzoic acid (CFc000130836)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:33 UTC

Chemfont ID

CFc000130836

Molecule Identification

Common Name

2,4-dihydroxy-6-methylbenzoic acid

Definition

o-orsellinic acid, also known as orsellinate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. o-orsellinic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dihydroxy-6-methylbenzoic acid	ChEBI
4,6-Dihydroxy-O-toluic acid	ChEBI
Orsellic acid	ChEBI
Orsellinic acid	ChEBI
Orsellinsaeure	ChEBI
2,4-Dihydroxy-6-methylbenzoate	Kegg
4,6-Dihydroxy-O-toluate	Generator
Orsellate	Generator
Orsellinate	Generator
O-Orsellinate	Generator
O-Orsellinic acid	KEGG

Chemical Formula

C₈H₈O₄

Average Molecular Weight

168.148

Monoisotopic Molecular Weight

168.042258738

IUPAC Name

2,4-dihydroxy-6-methylbenzoic acid

Traditional Name

orsellinic acid

CAS Registry Number

480-64-8

SMILES

CC1=CC(O)=CC(O)=C1C(O)=O

InChI Identifier

InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)

InChI Key

AMKYESDOVDKZKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

resorcinols (CHEBI:32807 )
dihydroxybenzoic acid (CHEBI:32807 )
Monocyclic aromatic polyketides (C01839 )
Monocyclic aromatic polyketides (LMPK13010001 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.22 g/L	ALOGPS
logP	1.44	ALOGPS
logP	2.19	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.32 m³·mol⁻¹	ChemAxon
Polarizability	15.79 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

External Links

HMDB ID

HMDB0150427

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000487

Chemspider ID

Not Available

KEGG Compound ID

C01839

BioCyc ID

CPD-47

BiGG ID

Not Available

Wikipedia Link

Orsellinic_acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

32807

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-dihydroxy-6-methylbenzoic acid (CFc000130836)

MOL for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

3D MOL for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

3D SDF for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

3D-SDF for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

PDB for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

3D PDB for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

SMILES for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

INCHI for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

Structure for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)

3D Structure for CFc000130836 (2,4-dihydroxy-6-methylbenzoic acid)