化工社化工社 化学情報印刷レポート · 研究参考用
2,4-ビス(α,α-ジメチルベンジル)フェノール
2,4-ビス(α,α-ジメチルベンジル)フェノール · 2,4-ビス(1-メチル-1-フェニルエチル)フェノール · 2,4-ジ-α-クミルフェノール · 2，4-ビス（2-フェニルプロパン-2-イル）フェノール · 2,4-bis(2-phenylpropan-2-yl)phenol · 2,4-bis(1-methyl-1-phenylethyl)phenol · 2,4-Bis( · 2,4-dibutanol
識別子と物理属性
| CAS No. | 2772-45-4 |
|---|---|
| 分子式 | C24H26O |
| 平均分子量 | 330.5 g/mol |
| 単同位体質量 | 330.19836545 g/mol |
| SMILES | CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1 |
| InChIKey | FMUYQRFTLHAARI-UHFFFAOYSA-N |
| PubChem CID | 76013 |
| ChEMBL | CHEMBL3183863 |
| EC No. | 220-466-0 |
| DTXSID | DTXSID7029241 |
| 現地名 | 2,4-ビス(α,α-ジメチルベンジル)フェノール |
化学・物理的性質
| XLogP | 7.2 |
|---|---|
| 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 | 25 |
| 形式電荷 | 0 |
| 複雑度 | 412 |
| 物質分類 | UV filter |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Other SolidLiquid |
| Collision Cross Section | 171.9 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID7029241] |
| 融点 | 63-65 °C(lit.) |
| 沸点 | 206 °C15 mm Hg(lit.) |
| 密度 | 1.063 |
| 屈折率 | 1.6380 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | soluble in Methanol |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 10.71±0.10(Predicted) |
| 色 | White to Light yellow |
| InChI | InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3 |
| InChIKey | FMUYQRFTLHAARI-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(C(C)(C2=CC=CC=C2)C)C=C1C(C)(C1=CC=CC=C1)C |
| CAS データベース | 2772-45-4(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,4-Bis(1-methyl-1-phenylethyl)phenol (2772-45-4) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.WarningH319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Phenol, 2,4-bis(1-methyl-1-phenylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1-methyl-1-phenylethyl)- 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: 08-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17219Phenol, 2,4-bis(1-methyl-1-phenylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Eye Irrit. 2 (95.2%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2907.19.8000 |
| 危険文句（R） | 26-27-36/39-36 |
| 危険表示 | Xi |
| 安全措置（S） | 26-27-28-36/39 |
| 危険等級 | Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
UV Stabilizer and Antioxidant Intermediate
一般的な説明
2,4-Bis(α,α-dimethylbenzyl)phenol is reported to possess antihistaminic activity. Structure of 2,4-bis(α,α-dimethylbenzyl)phenol is reported to have a torsion angle of 129.95(13)° for the C-C bond that connects the benzyl carbon to the phenol ring ortho to the OH group.