化工社化工社 化学情報印刷レポート · 研究参考用
1,2,4-ブタントリオール
1,2,4-ブタントリオール · ブタン-1,2,4-トリオール · トリオール-124 · トリオール124 · butane-1,2,4-triol · (±)-1,2,4-Butanetriol · Q2YQ1Q · triol124
識別子と物理属性
| CAS No. | 3068-00-6 |
|---|---|
| 分子式 | C4H10O3 |
| 平均分子量 | 106.12 g/mol |
| 単同位体質量 | 106.06299418 g/mol |
| SMILES | OCCC(O)CO |
| InChIKey | ARXKVVRQIIOZGF-UHFFFAOYSA-N |
| PubChem CID | 18302 |
| ChEMBL | CHEMBL1356759 |
| ChEBI | CHEBI:88063 |
| EC No. | 221-323-5 |
| DTXSID | DTXSID8044416 |
| 現地名 | 1,2,4-ブタントリオール |
化学・物理的性質
| XLogP | -1.4 |
|---|---|
| 極性表面積 | 60.7 |
| 水素結合供与体数 | 3 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 3 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 37.9 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Physical Description | LiquidColorless to yellow liquid, miscible in water[MSDSonline] |
| 融点 | -20°C |
| 沸点 | 190-191 °C18 mm Hg(lit.) |
| 密度 | 1.19 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.473(lit.) |
| 引火点 | 188°C |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 溶解度 | DMSO、水 |
| 外観・状態 | 油 |
| pKa（酸解離定数） | 14.02±0.20(Predicted) |
| 色 | 無色透明 厚い |
| BRN | 1733456 |
| ヘンリー定数 | 7.1×105 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2 |
| InChIKey | ARXKVVRQIIOZGF-UHFFFAOYSA-N |
| SMILES | OCCC(O)CO |
| CAS データベース | 3068-00-6(CAS DataBase Reference) |
| NISTの化学物質情報 | HOCH2CH(OH)CH2CH2OH(3068-00-6) |
| EPAの化学物質情報 | 1,2,4-Butanetriol (3068-00-6) |
化学的特性
clear yellow to slightly brownish liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.1% (1 of 92) of reports.WarningH315 (98.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 92 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | 1,2,4-Butanetriol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Butanetriol 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)1,2,4-Butanetriol: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritant[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (98.9%) |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | EK7176000 |
| 税関コード | 29054990 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料、吸湿剤、溶剤。
使用
1,2,4-Butanetriol was used as starting reagent during the synthesis of a series of quaternary ammonium lipids. It was also used in the synthesis of (-)-γ-amino-8-hydroxy butyric acid (GABOB), antiepileptic and hypotensive drug.