4-tert-ブチルピロカテコール
4-tert-ブチルピロカテコール · ４－ｔ－ブルピロカテコール · 4-t-ブチルカテコ-ル · ４ｔブルピロカテコル · 4-tert-ブチルカテコール · t-ブチルカテコール · 4‐TERT‐ブチルピロカテコール · 4-TERT-ブチル-1,2-ベンゼンジオール(TBC)
識別子と物理属性
| CAS No. | 98-29-3 |
|---|---|
| 分子式 | C10H14O2 |
| 平均分子量 | 166.22 g/mol |
| 単同位体質量 | 166.09937969 g/mol |
| SMILES | CC(C)(C)c1ccc(O)c(O)c1 |
| InChIKey | XESZUVZBAMCAEJ-UHFFFAOYSA-N |
| PubChem CID | 7381 |
| ChEMBL | CHEMBL220845 |
| EC No. | 202-653-9 |
| DTXSID | DTXSID5024687 |
| 現地名 | 4-tert-ブチルピロカテコール |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 40.5 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 148 |
| 物質分類 | Other Classes -> Phenols |
| 密度 | 1.0496 @25 °C |
| 引火点 | 130 °C>230 °F |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 沸点 | 285 °C @760 [mm Hg]285 °C(lit.) |
| 融点 | 52 °C52-55 °C(lit.) |
| 臭気閾値 | Odor Threshold = 1.0 mg/l (detection) |
| 蒸気圧 | 0.0028 [mmHg]0.0028 [mm Hg] @25 °C<1 hPa (25 °C) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidDry PowderOther SolidCBIWhite solid[CHEMINFO] White or tan, odorless crystalline solid[MSDSonline] |
| Collision Cross Section | 139.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5024687] |
| 屈折率 | n20/D 1.508 |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | メタノール：可溶1g/10mL、透明、無色～微黄色0.2g/100mL(25℃) |
| pKa（酸解離定数） | 9.92±0.10(Predicted) |
| 外観・状態 | powder to lump |
| 色 | White to Light yellow to Light red |
| 臭い | ジプロピレングリコール中10.00％。フェノール系 |
| BRN | 2043335 |
| InChI | 1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3 |
| InChIKey | XESZUVZBAMCAEJ-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(O)c(O)c1 |
| LogP（分配係数） | 1.98 at 25℃ |
| CAS データベース | 98-29-3(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,2-Benzenediol, 4-(1,1-dimethylethyl)-(98-29-3) |
| EPAの化学物質情報 | p-tert-Butylcatechol (98-29-3) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1% (27 of 2665) of reports.DangerH302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2665 reports by companies from 36 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 1,2-Benzenediol, 4-(1,1-dimethylethyl)-1,2-Benzenediol, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzenediol, 4-(1,1-dimethylethyl)- 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: 10-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/138004-t-Butylpyrocatechol: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - tert-butyl catechol: Human health tier II assessment |
| 有害性の概要 | Has corrosive effects to skin and eyes[CHEMINFO] Danger of skin sensitization[MAK] No mortality occurred in animals exposed to saturated concentrations (3-4 ppm)Cases of skin depigmentation have been reported in workers[AIHA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitisCan be absorbed through skinMay cause skin sensitization[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (87.7%)Acute toxicity (ingestion) - category 4Acute toxicity (Dermal) - Category 3 |
| Protective Action Criteria (PAC) | 0.18 [mg/m3]2.0 [mg/m3]160 [mg/m3] |
用途
用途
酸化防止剤、安定剤、モノマーの重合防止剤。
用途
重合抑制剤,酸化防止剤 (NITE CHRIP)
説明
Para-tertiary butyl catechol is specially prepared by reacting the impure catechol fraction with tertiary butyl alcohol. Used for its various properties (inhibition of polymerization and as an antioxidizing agent) in the manufacture of rubber, plastics and paints, in the preparation of petrolatum products, and as an antioxidant in oils, it may induce vitiligo.
一般的な説明
4-tert-Butylcatechol,in the presence of O2 catalyzed by tyrosinase, yields 4-tert-butyl-o-benzoquinone. Electrochemical oxidation of 4-tert-Butylcatechol in the presence of 4-hydroxycoumarin as nucleophile has been studied using cyclic voltammetry and controlled-potential coulometry. It undergoes electrochemical trimerization via anodic oxidation and mechanism of trimerization has been studied using cyclic voltammetry and controlled-potential coulometry.
製法・合成法
純化方法
Distil 4-tert-Butylcatechol in a vacuum, then recrystallise it from pentane or pet ether (or *C6H6).