ChemFOnt: Showing chemical card for 3,5-Dimethylbenzoic acid (CFc000225599)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:07 UTC

Chemfont ID

CFc000225599

Molecule Identification

Common Name

3,5-Dimethylbenzoic acid

Definition

3,5-Dimethylbenzoic acid, also known as mesitylenic acid or mesitylenate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on 3,5-Dimethylbenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mesitylenic acid	ChEBI
Mesitylenate	Generator
3,5-Dimethylbenzoate	Generator

Chemical Formula

C₉H₁₀O₂

Average Molecular Weight

150.177

Monoisotopic Molecular Weight

150.068079562

IUPAC Name

3,5-dimethylbenzoic acid

Traditional Name

benzoic acid, 3,5-dimethyl-

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChI Key

UMVOQQDNEYOJOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
M-xylene
Xylene
Benzoyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dimethylbenzoic acid (CHEBI:64821 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.66	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.4 m³·mol⁻¹	ChemAxon
Polarizability	16.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10356

PDB ID

Not Available

ChEBI ID

64821

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dimethylbenzoic acid (CFc000225599)

MOL for CFc000225599 (3,5-Dimethylbenzoic acid)

3D MOL for CFc000225599 (3,5-Dimethylbenzoic acid)

3D SDF for CFc000225599 (3,5-Dimethylbenzoic acid)

3D-SDF for CFc000225599 (3,5-Dimethylbenzoic acid)

PDB for CFc000225599 (3,5-Dimethylbenzoic acid)

3D PDB for CFc000225599 (3,5-Dimethylbenzoic acid)

SMILES for CFc000225599 (3,5-Dimethylbenzoic acid)

INCHI for CFc000225599 (3,5-Dimethylbenzoic acid)

Structure for CFc000225599 (3,5-Dimethylbenzoic acid)

3D Structure for CFc000225599 (3,5-Dimethylbenzoic acid)