2,3,6-Trimethylphenol (HCID 17016)

이름 및 식별자

우선 이름: 2,3,6-Trimethylphenol
IUPAC: 2,3,6-trimethylphenol
영어명: 2,3,6-Trimethylphenol
분자식: C9H12O
분자량: 136.19

이름 및 동의어

2,3,6-TRIMETHYLPHENOL2416-94-63-HydroxypseudocumenePhenol, 2,3,6-trimethyl-1-Hydroxy-2,3,6-trimethylbenzeneDTXSID6022187HSDB 5876UNII-05WKL2L5LJEINECS 219-330-305WKL2L5LJNSC 91509NSC-91509

이름 더 보기

2,3,6-TrimethylpenolPhenol,2,3,6-trimethyl-FEMA 39632,3,6-trimethylTrimethylphenol,95%2,3,6-Trimethy/pheno2,3,6-trimethyl-phenoIbrutinib Impurity 151

DTXCID602187FEMA NO. 3963EC 219-330-32,3,6-TRIMETHYLPHENOL [FHFI]2,3,6-TRIMETHYLPHENOL [HSDB]3HydroxypseudocumeneRefChem:81455Phenol, 2,3,6trimethyl

데이터베이스 식별자

CAS: 2416-94-6
PubChem CID: 17016
DTXSID: DTXSID6022187
ChEMBL: CHEMBL3182738
ChEBI: CHEBI:169180
UNII: 05WKL2L5LJ
EC Number: 219-330-3
Nikkaji: J116.743J

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 111

물리화학적 성질

녹는점: 59 · 59-62 °C(lit.)
끓는 점: 215 °C · 215°C
밀도: 0.94 · 0.940
굴절률: 1.5115 · 1.5115 (estimate)
FEMA: 3963 · 3963 | 2,3,6-TRIMETHYLPHENOL
인화점: 100 · 100
저장 조건: Inert atmosphere,Room Temperature
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
산도 계수 (pKa): 10.77 · 10.77±0.15(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
냄새: 소독제 냄새
수용성: 1.42 g/L · 1.42g/L at 25℃
JECFA Number: 737 · 737
Henry's Law Constant: 2.5 · 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: 2.8 · 2.80
NIST: 2 · Phenol, 2,3,6-trimethyl-(2416-94-6)
EPA: 2 · 2,3,6-Trimethylphenol (2416-94-6)

화학적 성질

White or light yellow solid

안전 및 규제

안전 데이터

wgk: 1
tsca: TSCA listed
ridadr: UN 2430 8/PG 3
HS 번호: 2907.19.2000
risk_code: 37/38-41-36/37/38-34-43-38
hazard_code: C,Xi
safety_code: 26-39-24/25-45-36/37/39-36/37
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Dam. 1Skin Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids
유해 물질 데이터: 2416-94-6(Hazardous Substances Data)

화학 및 산업

응용 분야 · 1건

용도2,3,6-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 방법 · 1건

생산 방법2,3,6-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.