2-tert-Butyl-6-methylphenol (HCID 16678)

이름 및 식별자

우선 이름: 2-tert-Butyl-6-methylphenol
IUPAC: 2-tert-butyl-6-methylphenol
현지명: 2-메틸-6-tert-뷰틸페놀
영어명: 2-tert-Butyl-6-methylphenol
분자식: C11H16O
분자량: 164.24

이름 및 동의어

2-tert-Butyl-6-methylphenol2219-82-12-(tert-Butyl)-6-methylphenol6-tert-Butyl-o-cresol6-tert-Butyl-2-methylphenol2-tert-Butyl-6-methyl-phenolo-Cresol, 6-tert-butyl-Phenol, 2-(1,1-dimethylethyl)-6-methyl-2-Methyl-6-tert-butylphenolo-tert-Butyl-o-cresolPhenol, 2-tert-butyl-6-methyl-MFCD00002239

이름 더 보기

2-메틸-6-tert-뷰틸페놀2-삼차-뷰틸-6-메틸페놀6-Tert-뷰틸-o-크레졸o-Tert-뷰틸-o-크레졸Butylmethylphenol6-tert-Butyl-2-cresol6-T-BUTYL-2-METHYLPHENOL6-TERT-BUTYL ORTHO-CRESOL6-tert-Butyl-o-cresol >2-TERT-BUTYL-6-METHYLPHENOL

DTXSID4047468LT9E3VZD1C2-(1,1-dimethylethyl)-6-methylphenolCHEMBL29790NSC-784612-methyl-6-t-butylphenolNSC78461t-butylhydroxytoluene

데이터베이스 식별자

CAS: 2219-82-1
PubChem CID: 16678
DTXSID: DTXSID4047468
ChEMBL: CHEMBL29790
UNII: LT9E3VZD1C
EC Number: 218-734-7
Nikkaji: J79.089C

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Phenols

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (Phenol, 2-(1,1-dimethylethyl)-6-methyl-) -> IFRA transparency List

Physical DescriptionYellow crystalline solid; mp = 24-27 deg C; [Sigma-Aldrich MSDS]

Collision Cross Section138.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4047468]

물리화학적 성질

녹는점: 24 · 24-27 °C (lit.)
끓는 점: 230 °C · 230 °C (lit.)
밀도: 0.967 g/mL · 0.967 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.519(lit.)
인화점: 225 °F · 225 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
수용성: 물에 불용성
물리적 상태: powder to lump to clear liquid
산도 계수 (pKa): 11.69 · 11.69±0.10(Predicted)
색상: White or Colorles to Yellow to Orange
냄새: 100 %에서 · 100.00%에서. 가죽 냄새
냄새 유형: 가죽 같은
BRN: 1862362 · 1862362
InChI: 1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3
InChIKey: BKZXZGWHTRCFPX-UHFFFAOYSA-N
SMILES: Cc1cccc(c1O)C(C)(C)C
LogP: 3.773 · 3.773 (est)
NIST: 2 · Phenol, 2-(1,1-dimethylethyl)-6-methyl-(2219-82-1)
EPA: 2 · Phenol, 2-(1,1-dimethylethyl)-6-methyl- (2219-82-1)

화학적 성질

Crystalline solid, light straw color. Soluble in methyl ethyl ketone, ethanol, benzene, and isooctane; insoluble in water. Combustible.

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Phenol, 2-(1,1-dimethylethyl)-6-methyl-

Status: Active Update: 24-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21018

Hazards SummaryIntravenous LD50 (mouse) = 120 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See Phenol.

Hazard Classes and CategoriesSkin Corr. 1B (100%)