化工社化工社 化学情報印刷レポート · 研究参考用
6-tert-ブチル-m-クレゾール
6-tert-ブチル-m-クレゾール · 2-ターシャリ-ブチル-5-メチルフェノール · 2-tert-ブチル-5-メチルフェノール · 6-tert-ブチル-3-メチルフェノール · 3-メチル-6-tert-ブチルフェノール · 6-tert-ブチル-3-メチルフェノル · ６ｔｅｒｔブチルｍクレゾル · 5-メチル-2-tert-ブチルフェノール
識別子と物理属性
| CAS No. | 88-60-8 |
|---|---|
| 分子式 | C11H16O |
| 平均分子量 | 164.24 g/mol |
| 単同位体質量 | 164.12011513 g/mol |
| SMILES | Cc1ccc(C(C)(C)C)c(O)c1 |
| InChIKey | XOUQAVYLRNOXDO-UHFFFAOYSA-N |
| PubChem CID | 6937 |
| ChEMBL | CHEMBL1880057 |
| EC No. | 201-842-3 |
| DTXSID | DTXSID2026529 |
| 現地名 | 6-tert-ブチル-m-クレゾール |
化学・物理的性質
| XLogP | 3.6 |
|---|---|
| 極性表面積 | 20.2 |
| 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 |
| 密度 | 0.922 AT 80 °C/4 °C0.964 g/mL at 25 °C(lit.) |
| 溶解度 | INSOL IN WATERSOL IN ALCOHOL, ETHER, ACETONE, ORGANIC SOLVENTSInsoluble in water |
| 引火点 | 114 °C222 °F |
| 沸点 | 224 °C AT 760 MM HG117-118 °C12 mm Hg(lit.) |
| 融点 | 46 °C20 °C |
| 蒸気圧 | 0.02 [mmHg]3Pa at 23℃ |
| 屈折率 | INDEX OF REFRACTION: 1.5250 AT 20 °CSADTLER REFERENCE NUMBER: 257 (IR, PRISM), 89 (IR, GRATING), 103 (UV), 525 (NMR)n20/D 1.519(lit.) |
| Physical Description | Colorless to pale yellow liquidColor may darken on exposure to light, air, or heat[CHEMINFO] |
| Kovats Retention Index | 1340.41365.41366.41368.5226022282229 |
| Collision Cross Section | 138.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2026529] |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| pKa（酸解離定数） | 11.45±0.10(Predicted) |
| 外観・状態 | liquid |
| 色 | Colorless to Red to Green |
| 比重 | 0.9590.964 |
| 臭い | ジプロピレングリコール中0.10%。ロシア革 |
| においのタイプ | 動物 |
| InChI | 1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 |
| InChIKey | XOUQAVYLRNOXDO-UHFFFAOYSA-N |
| SMILES | Cc1ccc(c(O)c1)C(C)(C)C |
| LogP（分配係数） | 3.97 |
| CAS データベース | 88-60-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Phenol, 2-(1,1-dimethylethyl)-5-methyl-(88-60-8) |
| EPAの化学物質情報 | 6-tert-Butyl-m-cresol (88-60-8) |
化学的特性
clear colorless viscous liquid
安全性と法規制
| GHS 分類 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (76.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (23.8%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (42.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (23.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (23.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (21.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 164 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Phenol, 2-(1,1-dimethylethyl)-5-methyl-Phenol, 2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(1,1-dimethylethyl)-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13836Phenol, 2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A corrosive substance that can cause injury to the skin and eyes (based on animal studies)[CHEMINFO] An irritantHarmful if swallowed[Aldrich MSDS] |
用途
用途
酸化防止剤原料,香料原料
用途
有機合成原料。
一般的な説明
A clear colorless liquid. Flash point 116°F. Melting point 74°F. Less dense than water and insoluble in water. Used as a disinfectant, to make rubber, as a lubricating oil additive, and for many other uses.