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| | 2,4,6-Trimethylphenol Basic information |
| Product Name: | 2,4,6-Trimethylphenol | | Synonyms: | 2,4,6-TRIMETHYLPHENOL, 1000MG, NEAT;2,4,6-TRIMETHYLPHENOL PESTANAL, 250 MG;2,4,6-TRIMETHYLPHENOL / MESITOL;Benzene, 2-hydroxy-1,3,5-trimethyl;2,4,6-Trimethylphenol,99%;Hydroxymesitylene
Mesitol;2-hydroxymesitylen;mesito | | CAS: | 527-60-6 | | MF: | C9H12O | | MW: | 136.19 | | EINECS: | 208-419-2 | | Product Categories: | Aromatic Phenols;Building Blocks;C9 to C20+;Chemical Synthesis;Organic Building Blocks;Oxygen Compounds;Phenols | | Mol File: | 527-60-6.mol |  |
| | 2,4,6-Trimethylphenol Chemical Properties |
| Melting point | 70-72 °C(lit.) | | Boiling point | 220 °C(lit.) | | density | 0.9809 (estimate) | | vapor pressure | 3.86Pa at 25℃ | | FEMA | 4329 | 2,4,6-TRIMETHYLPHENOL | | refractive index | 1.5148 (estimate) | | Fp | 220-221°C | | storage temp. | under inert gas (argon) | | form | Crystalline Needles | | pka | pK1:10.88 (25°C) | | color | Beige | | Odor | at 0.10 % in propylene glycol. mild phenolic coffee grounds | | Odor Type | phenolic | | biological source | synthetic | | Water Solubility | 1.008g/L(25 ºC) | | JECFA Number | 2013 | | BRN | 1859675 | | Henry's Law Constant | 3.8×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) | | Major Application | flavors and fragrances | | InChI | 1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3 | | InChIKey | BPRYUXCVCCNUFE-UHFFFAOYSA-N | | SMILES | Cc1cc(C)c(O)c(C)c1 | | LogP | 2.73 at 25℃ | | CAS DataBase Reference | 527-60-6(CAS DataBase Reference) | | NIST Chemistry Reference | Phenol, 2,4,6-trimethyl-(527-60-6) | | EPA Substance Registry System | 2,4,6-Trimethylphenol (527-60-6) |
| Hazard Codes | C,N | | Risk Statements | 34-51/53 | | Safety Statements | 26-36/37/39-45-24/25-61 | | RIDADR | UN 2430 8/PG 3 | | WGK Germany | 2 | | RTECS | OX6590000 | | TSCA | TSCA listed | | HazardClass | 8 | | PackingGroup | III | | HS Code | 29071990 | | Storage Class | 8A - Combustible corrosive hazardous materials | | Hazard Classifications | Aquatic Chronic 2
Eye Dam. 1
Skin Irrit. 2
STOT RE 2 Oral
STOT SE 3 | | Hazardous Substances Data | 527-60-6(Hazardous Substances Data) |
| | 2,4,6-Trimethylphenol Usage And Synthesis |
| Chemical Properties | BEIGE CRYSTALLINE NEEDLES | | Uses | flavors and fragrances | | Production Methods | 2,4,6-Trimethylphenol is the main product (more than 80%) of the gas phase alkylation of phenol with excess methanol (molar ratio 1 : 5) at 450 ℃ on magnesium oxide catalysts, which are doped with alkali or other metal oxides (e.g., V2O5, SrO). 2,6-Xylenol and 2,3,4,6-tetramethylphenol are the main byproducts. | | Synthesis Reference(s) | Journal of the American Chemical Society, 107, p. 1060, 1985 DOI: 10.1021/ja00290a053
Synthetic Communications, 18, p. 1207, 1988 DOI: 10.1080/00397918808060912 | | Flammability and Explosibility | Not classified | | Purification Methods | Crystallise the phenol from water and sublime it in vacuo. [Beilstein 6 IV 3253.] |
| | 2,4,6-Trimethylphenol Preparation Products And Raw materials |
| Raw materials | Phenol-->Methanol | | Preparation Products | 3,5-Dimethyl-4-hydroxybenzaldehyde-->4,4'-METHYLENEBIS(2,6-DIMETHYLPHENOL)-->2-Methylcyclopentanone-->2,6-Dimethylphenol-->1,3,5-TRIMETHYL-2-PHENOXY-BENZENE-->Benzoic acid, 2,4,6-trimethyl-, 2,4,6-trimethylphenyl ester |
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