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

名称と識別子

優先名称: 2-tert-Butyl-6-methylphenol
IUPAC: 2-tert-butyl-6-methylphenol
現地名: 6-tert-ブチル-o-クレゾール
英語名: 2-tert-Butyl-6-methylphenol
分子式: C11H16O
分子量: 164.24

名称と別名

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

名称をさらに表示

6-tert-ブチル-o-クレゾール2-(1,1-ジメチルエチル)-6-メチルフェノール2-tert-ブチル-6-メチルフェノール6-tert-ブチル-2-メチルフェノール2-メチル-6-tert-ブチルフェノール2-メチル-6-t-ブチルフェノ-ル2-メチルー6-t-ブチルフェノール６ｔｅｒｔブチルｏクレゾル2-メチル-6-t-ブチルフェノール2-メチル-6-(tert-ブチル)フェノールButylmethylphenol6-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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.6
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 146

実験および物理化学的性質

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]

物理化学的性質

融点: 24 · 24-27 °C (lit.)
沸点: 230 °C · 230 °C (lit.)
比重(密度): 0.967 g/mL · 0.967 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.519(lit.)
闪点: 225 °F · 225 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
水溶解度: Insoluble in water
外見: powder to lump to clear liquid
酸解離定数(Pka): 11.69 · 11.69±0.10(Predicted)
色: White or Colorles to Yellow to Orange
臭い (Odor): 100 %で。革の匂い · 100.00%で。革の匂い
においのタイプ: 革っぽい
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)
CAS データベース: 2219 · 2219-82-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Phenol, 2-(1,1-dimethylethyl)-6-methyl-(2219-82-1)
EPAの化学物質情報: 2 · Phenol, 2-(1,1-dimethylethyl)-6-methyl- (2219-82-1)

化学的性質

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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)