ChemicalBook Product Catalog Flavors and fragrances Synthetic fragrances Carboxylic acids and esters Aromatic carboxylic acid ester 2,3,6-Trimethylphenol

2,3,6-Trimethylphenol

Product Name2,3,6-Trimethylphenol
CAS2416-94-6
MFC9H12O
MW136.19
EINECS219-330-3
MOL File2416-94-6.mol

Chemical Properties

Melting point	59-62 °C(lit.)
Boiling point	215°C
Density	0.940
refractive index	1.5115 (estimate)
FEMA	3963 \| 2,3,6-TRIMETHYLPHENOL
Flash point	100
storage temp.	Inert atmosphere,Room Temperature
solubility	methanol: 0.1 g/mL, clear
form	powder to crystal
pka	10.77±0.15(Predicted)
color	White to Orange to Green
Odor	char. antiseptic odor
Water Solubility	1.42g/L at 25℃
JECFA Number	737
Major Application	flavors and fragrances
Cosmetics Ingredients Functions	PERFUMING
InChI	1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
InChIKey	QQOMQLYQAXGHSU-UHFFFAOYSA-N
SMILES	Cc1ccc(C)c(O)c1C
LogP	2.80
CAS DataBase Reference	2416-94-6(CAS DataBase Reference)
NIST Chemistry Reference	Phenol, 2,3,6-trimethyl-(2416-94-6)
EPA Substance Registry System	2,3,6-Trimethylphenol (2416-94-6)

Safety Information

Hazard Codes	C,Xi
Risk Statements	37/38-41-36/37/38-34-43-38
Safety Statements	26-39-24/25-45-36/37/39-36/37
RIDADR	UN 2430 8/PG 3
WGK Germany	1
TSCA	TSCA listed
HS Code	2907.19.2000
HazardClass	8
PackingGroup	III
Storage Class	11 - Combustible Solids
Hazard Classifications	Eye Dam. 1 Skin Irrit. 2 Skin Sens. 1
Hazardous Substances Data	2416-94-6(Hazardous Substances Data)

MSDS

Provider	Language
2,3,6-Trimethylphenol	English
SigmaAldrich	English

Usage And Synthesis

Chemical Properties

White or light yellow solid

Uses

2,3,6-Trimethylphenol is used as intermediate for synthetic vitamin E. It is used for manufacturing 2, 3, 5-Trimethylhydroquinone. It is used as intermediate for antioxidants and plastics. It is used as a comonomer for the modification of polyphenylene oxide resins.

Production Methods

2,3,6-Trimethylphenol is produced selectively by gas phase methylation of m-cresol with methanol at 300–460 ℃ under normal pressure on ortho-selective metal oxide catalysts, as used for the selective methylation of phenol. The reaction occurs in multitube reactors with a fixed catalyst. The reaction temperature to be maintained depends on the catalyst used in each case. Iron oxide catalysts modified with oxides of other metals (e.g., Zn, Cr and Sn, or Mg and Si) are particularly suitable for the process.

Definition

ChEBI: 2,3,6-Trimethylphenol is a hydroxytoluene.

Aroma threshold values

Aroma characteristics at 1.0%: sharp smoky phenolic, latakia tobaccolike, tarlike, spicy eugenol and slightly cooling.

Taste threshold values

Taste characteristics at 5 ppm: phenolic, tobaccolike, tarry, medicinal with burnt and woody nuances.

Synthesis Reference(s)

The Journal of Organic Chemistry, 37, p. 2340, 1972 DOI: 10.1021/jo00979a029

Flammability and Explosibility

Non flammable

Preparation Products And Raw materials

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