ChemFOnt: Showing chemical card for Mesity alcohol (CFc000334513)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:26:26 UTC

Chemfont ID

CFc000334513

Molecule Identification

Common Name

Mesity alcohol

Definition

2,4,6-Trimethylphenol, also known as Mesitol, belongs to the class of organic compounds known as para-cresols. Para cresols are compounds containing a para-cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and a methyl group at position 4 (para-hydroxytoluene). 2,4,6-Trimethylphenol is a mild and phenolic tasting compound. 2,4,6-Trimethylphenol is an aromatic chemical compound having three methyl groups and one hydroxy group. The name and structure of mesitol derives from the combination of mesitylene and phenol. 2,4,6-Trimethylphenol or Mesitol can be obtained by reaction of mesitylene with peroxomonophosphoric acid. Mesitol is listed by the FDA as being used as a food additive.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
246-Trimethyl-phenol	ChEMBL, HMDB
246-Trimethylphenol	ChEMBL, HMDB
1,3,5-Trimethylphenol	HMDB
1-Hydroxy-2,4,6-trimethylbenzene	HMDB
2,4, 6-Trimethylphenol	HMDB
2,4,6-Trimethyl-phenol	HMDB
2,4,6-Trimethylofenol	HMDB
2,4,6-Trimetylofenol	HMDB
2-Hydroxy-1,3,5-trimethyl-benzene	HMDB
2-Hydroxymesitylene	HMDB
BENZENE,1-hydroxy,2,4,6-trimethyl	HMDB
Mesitol	HMDB
Mesityl alcohol	HMDB

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

2,4,6-trimethylphenol

Traditional Name

2,4,6-trimethylphenol

CAS Registry Number

527-60-6

SMILES

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

InChI Identifier

InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChI Key

BPRYUXCVCCNUFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

P-cresol
O-cresol
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0032544)

Food

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.97 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.21	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.16 m³·mol⁻¹	ChemAxon
Polarizability	16.05 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

HMDB0032544

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010421

KNApSAcK ID

C00052591

Chemspider ID

10248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10698

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mesity alcohol (CFc000334513)

MOL for CFc000334513 (Mesity alcohol)

3D MOL for CFc000334513 (Mesity alcohol)

3D SDF for CFc000334513 (Mesity alcohol)

3D-SDF for CFc000334513 (Mesity alcohol)

PDB for CFc000334513 (Mesity alcohol)

3D PDB for CFc000334513 (Mesity alcohol)

SMILES for CFc000334513 (Mesity alcohol)

INCHI for CFc000334513 (Mesity alcohol)

Structure for CFc000334513 (Mesity alcohol)

3D Structure for CFc000334513 (Mesity alcohol)