2,3,6-Trimethylphenol
2,3,6-Trimethylpenol · Phenol,2,3,6-trimethyl- · FEMA 3963 · 2,3,6-trimethyl · Trimethylphenol,95% · 2,3,6-Trimethy/pheno · 2,3,6-TRIMETHYLPHENOL · 3-HYDROXYPSEUDOCUMENE
식별자 및 물리적 특성
| CAS No. | 2416-94-6 |
|---|---|
| 분자식 | C9H12O |
| 평균 분자량 | 136.19 g/mol |
| 단동위원소 질량 | 136.088815 g/mol |
| SMILES | Cc1ccc(C)c(O)c1C |
| InChIKey | QQOMQLYQAXGHSU-UHFFFAOYSA-N |
| PubChem CID | 17016 |
| ChEMBL | CHEMBL3182738 |
| ChEBI | CHEBI:169180 |
| EC No. | 219-330-3 |
| DTXSID | DTXSID6022187 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 111 |
| 녹는점 | 59-62 °C(lit.) |
| 끓는 점 | 215°C |
| 밀도 | 0.940 |
| 굴절률 | 1.5115 (estimate) |
| FEMA | 3963 | 2,3,6-TRIMETHYLPHENOL |
| 인화점 | 100 |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 메탄올: 0.1 g/mL, 투명 |
| pKa(산도 계수) | 10.77±0.15(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | White to Orange to Green |
| 냄새 | 소독제 냄새 |
| 용해도 | 1.42g/L at 25℃ |
| JECFA Number | 737 |
| 헨리 상수 | 2.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| 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(분배 계수) | 2.80 |
| NIST | Phenol, 2,3,6-trimethyl-(2416-94-6) |
| EPA | 2,3,6-Trimethylphenol (2416-94-6) |
화학적 성질
White or light yellow solid
안전 및 규제
| 수질 위해 등급(WGK) | 1 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 2430 8/PG 3 |
| 관세 코드 | 2907.19.2000 |
| 위험 문구(R) | 37/38-41-36/37/38-34-43-38 |
| 위험 표시 | C,Xi |
| 안전 문구(S) | 26-39-24/25-45-36/37/39-36/37 |
| 포장분류 | III |
| 위험 등급 | 8Eye Dam. 1Skin Irrit. 2Skin Sens. 1 |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 2416-94-6(Hazardous Substances Data) |
용도
용도
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.
제조 및 합성 방법
생산 방법
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.