化工社化工社 化学情報印刷レポート · 研究参考用
2,4-ジ-tert-アミルフェノール
2,4-ジ-tert-アミルフェノール · 2,4-ジ-tert-ペンチルフェノール · 2,4-ビス(1,1-ジメチルプロピル)フェノール · 2,4-ジ-t-ペンチルフェノール · 2,4-ジ-t-アミルフェノール · ２，４ジｔｅｒｔペンチルフェノル · 2,4-ジ-TERT-ペンチルフェノ?ル · 2,4-ビス(2-メチルブタン-2-イル)フェノール
識別子と物理属性
| CAS No. | 120-95-6 |
|---|---|
| 分子式 | C16H26O |
| 平均分子量 | 234.38 g/mol |
| 単同位体質量 | 234.19836545 g/mol |
| SMILES | CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1 |
| InChIKey | WMVJWKURWRGJCI-UHFFFAOYSA-N |
| PubChem CID | 8455 |
| ChEMBL | CHEMBL1890694 |
| EC No. | 204-439-0 |
| DTXSID | DTXSID9026974 |
| 現地名 | 2,4-ジ-tert-アミルフェノール |
化学・物理的性質
| XLogP | 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 | 4 |
| 重原子数 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 242 |
| 物質分類 | Other Classes -> Phenols |
| 蒸気圧 | 0.0000841 [mmHg] |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | LiquidOther SolidSemi-solid that melts to colorless liquidmp = 25 deg C[MSDSonline] |
| 融点 | 25 °C (lit.) |
| 沸点 | 169-170 °C/22 mmHg (lit.) |
| 密度 | 0.930 g/mL at 25 °C (lit.) |
| 屈折率 | 1.506-1.508 |
| 引火点 | >230 °F |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | powder to lump to clear liquid |
| pKa（酸解離定数） | 11.00±0.31(Predicted) |
| 色 | White or Colorless to Almost white or Almost colorless |
| 溶解度 | 3mg/L at 21℃ |
| InChI | InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3 |
| InChIKey | WMVJWKURWRGJCI-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(C(C)(C)CC)C=C1C(C)(C)CC |
| LogP（分配係数） | 6.3 at 22℃ |
| CAS データベース | 120-95-6(CAS DataBase Reference) |
| NISTの化学物質情報 | 2,4-Di-tert-amyl phenol(120-95-6) |
| EPAの化学物質情報 | 2,4-Di-tert-amylphenol (120-95-6) |
化学的特性
clear yellow liquid after melting
安全性と法規制
| GHS 分類 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 91 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: Phenol, 2,4-bis(1,1-dimethylpropyl)-Regulation (EC) No 1935/2004 (amended)Phenol, 2,4-bis(1,1-dimethylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1,1-dimethylpropyl)- 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: 22-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/17246Phenol, 2,4-bis(1,1-dimethylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A moderate eye irritant when tested in rabbits[RTECS] An eye irritant[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| Effluent Concentrations | POTENTIALLY TOXIC ORGANIC COMPOUNDS IN INDUSTRIAL WASTE WATERS & RIVER SYSTEMS, INCLUDING 2,4-DI-T-PENTYLPHENOL. |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | SL3500000 |
| 輸送番号（UN） | 3077 |
| 税関コード | 29071990 |
| 危険文句（R） | 22-36-36/38 |
| 化審法 |
用途
用途
写真薬?紫外線吸収剤原料
使用
UV Stabilizer Intermediate, Photographic Developers, Specialty Surfactants, Fuel Additive Intermediate
一般的な説明
The standard molar enthalpies of sublimation (or vaporization) of 2,4-di-tert-amylphenol have been evaluated. Preparation of 2,4-di-tert-amylphenol, via catalytic alkylation of phenol with trimethylethylene, is reported.