化工社化工社 化学情報印刷レポート · 研究参考用
4,4'-チオビス(6-tert-ブチル-m-クレゾール)
4,4'-チオビス(6-tert-ブチル-m-クレゾール) · チオアルコフェンMBCh · 4,4'-チオビス(2-tert-ブチル-5-メチルフェノール) · サントノックス · 酸化防止剤AO · スミライザーWX · 2,2'-ジ-tert-ブチル-5,5'-ジメチル-4,4'-スルファンジイルジフェノール · 4,4'-チオビス[3-メチル-6-(tert-ブチル)フェノール]
識別子と物理属性
| CAS No. | 57062-46-1 |
|---|---|
| 分子式 | C22H30O2S |
| 平均分子量 | 358.5 g/mol |
| 単同位体質量 | 358.1966512 g/mol |
| SMILES | Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C |
| InChIKey | HXIQYSLFEXIOAV-UHFFFAOYSA-N |
| PubChem CID | 7308 |
| ChEMBL | CHEMBL1526319 |
| EC No. | 202-525-2 |
| DTXSID | DTXSID4021341 |
| 現地名 | 4,4'-チオビス(6-tert-ブチル-m-クレゾール) |
化学・物理的性質
| XLogP | 7.4 |
|---|---|
| 極性表面積 | 65.8 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 4 |
| 重原子数 | 25 |
| 形式電荷 | 0 |
| 複雑度 | 396 |
| Polymers | Plastics & Rubber -> Curing Agents (Aromatic)Plastics -> AntioxidantsPlastics -> Polyolefin-I |
| 臭い | Slightly aromatic odor. |
| 密度 | 1.1 at 77 °F (NTP, 1992) - Denser than waterwill sink1.101.10 @25 °C1.06~1.12g/cm3 |
| Color/Form | LIGHT GREY POWDERFINE WHITE CRYSTALSLight gray to tan powder. |
| 溶解度 | less than 0.1 mg/mL at 64 °F (NTP, 1992)VERY SOL IN METHANOL (79%)SOL IN ACETONE (20%)SLIGHTLY SOL IN BENZENE (5%)VERY SLIGHTLY SOL IN WATER (0.08%)DMSO（微量）、メタノール（微量）<0.01 g/100 mL で 18 ºC |
| 引火点 | 420 °F (NTP, 1992)215 °C |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 融点 | 302 °F (NTP, 1992)150 °CSANTONOX R MELTING POINT: 161 °C160-165 °C |
| 蒸気圧 | 6.3e-07 mmHg at 158 °F (NTP, 1992)0.0000006 mmHg0.001Pa at 20℃ |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | 4,4'-thiobis(6-tert-butyl-m-cresol) appears as white or light gray to tan powder. (NTP, 1992)Dry PowderLight-gray to tan powder with a slightly aromatic odor[NIOSH]Light-gray to tan powder with a slightly aromatic odor. |
| 沸点 | 460.94°C (rough estimate) |
| 屈折率 | 1.5200 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 10.76±0.36(Predicted) |
| 外観・状態 | 細かい白から灰色の粉末。 |
| 色 | ホワイトからオフホワイト |
| 安定性 | Stable under recommended storage conditions., Stable Under Recommended Storage C |
| InChI | 1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3 |
| InChIKey | HXIQYSLFEXIOAV-UHFFFAOYSA-N |
| SMILES | Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C |
| LogP（分配係数） | 5.24 at 25℃ |
| CAS データベース | 96-69-5(CAS DataBase Reference) |
| NISTの化学物質情報 | 4,4'-Thiobis(3-methyl-6-t-butylphenol)(96-69-5) |
| EPAの化学物質情報 | 4,4'-Thiobis(6-tert-butyl-m-cresol) (96-69-5) |
化学的特性
white to almost white crystals or crystalline
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.2% (2 of 807) of reports.WarningH317 (96.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 807 reports by companies from 23 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl-Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4,4'-thiobis[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: 24-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16037Phenol, 4,4'-thiobis[2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | Excerpt from NIOSH Pocket Guide for 4,4'-Thiobis(6-tert-butyl-m-cresol): |
| 有害性の概要 | Liver toxicity observed in 2-year feeding studies of rodentsTwo patients had positive patch tests after developing contact dermatitis from latex gloves containing Santonox, but this was not confirmed in three other studies that found no evidence of skin sensitizationTLV Basis is respiratory tract irritation[ACGIH] A skin, eye, and respiratory tract irritant[CAMEO] |
| 反応性グループ | Sulfides, Organic |
| Special Reports | Toxicology & Carcinogenesis Studies of 4,4'-Thiobis(6-t-butyl-m-cresol) in F344/N Rats and B6C3F1 Mice (Feed Studies). Technical Report Series No. 435 (1994) NTIS Publication No. 95-225751 U.S. Department of Health and Human Services, National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709 |
用途
用途
天然ゴム、合成ゴム、、合成樹脂の酸化防止剤、特に電線被覆用架橋ポリエチレンへの使用に適している。有機ゴム薬品(老化防止剤)
使用
4,4''-Thiobis(2-tert-butyl-5-methylphenol) is an antioxidant in the rubber and plastics industry. 4,4''-Thiobis(2-tert-butyl-5-methylphenol) is a radical inhibitor which prevents the thermal decomposition of the peracid. In addition, it is used as a stabilizer in polyethylene and polyolefin packaging materials for foodstuffs. Protection of light-colored rubber from oxidation and of nonstaining neoprene compounds against deterioration.
一般的な説明
White or light gray to tan powder.