2-ブテン-1,4-ジオール
2-ブテン-1,4-ジオール · 2-ブテン-1,4-ジオル · 2-ブテン-1,4-ジオ-ル · 2-ブテン-1,4-ジオール (cis-, trans-混合物) · 2-ブテン-1,4-ジオ?ル · 2-ブテン-1,4-ジオール, CIS/TRANS MIXTURE · 1,4-Butendiol · but-2-ene-1,4-diol
識別子と物理属性
| CAS No. | 110-64-5 |
|---|---|
| 分子式 | C4H8O2 |
| 平均分子量 | 88.11 g/mol |
| 単同位体質量 | 88.0524295 g/mol |
| SMILES | OCC=CCO |
| InChIKey | ORTVZLZNOYNASJ-UHFFFAOYSA-N |
| PubChem CID | 8065 |
| EC No. | 203-787-0 |
| DTXSID | DTXSID9026849 |
| 現地名 | 2-ブテン-1,4-ジオール |
化学・物理的性質
| XLogP | -0.8 |
|---|---|
| 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 | 2 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 34.8 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Chemical shift |
| 臭い | ODORLESS |
| 密度 | 1.067-1.0741.07 @25 °C1.07 g/mL at 25 °C(lit.) |
| Color/Form | ALMOST COLORLESS LIQUID |
| 溶解度 | VERY SOL IN WATER, ETHYL ALCOHOL, ACETONESPARINGLY SOL IN BENZENEChloroform (Soluble), DMSO (Slightly) |
| 引火点 | 128 °C128 °C (263 °F) OC>230 °F |
| 沸点 | 141-149 °C AT 20 MM HG234 °C @760 [mm Hg]235 °C(lit.) |
| 融点 | 7 °C (45 °F)4-10 °C(lit.) |
| 蒸気密度 | 3.0 (AIR= 1) |
| 蒸気圧 | 0.04 [mmHg]0.0462 [mm Hg] @25 °C |
| 屈折率 | INDEX OF REFRACTION: 1.476-1.478 AT 25 °C/Dn20/D 1.479 |
| 貯蔵条件 | Storage temp. 2-8°C |
| 外観・状態 | Oil |
| pKa（酸解離定数） | 14.17±0.10(Predicted) |
| 色 | 黄色 |
| ヘンリー定数 | 3.4×102 mol/(m3Pa) at 25℃, Altschuh et al. (1999) |
| InChI | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2 |
| InChIKey | ORTVZLZNOYNASJ-UHFFFAOYSA-N |
| SMILES | C(O)C=CCO |
| CAS データベース | 110-64-5(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Butene-1,4-diol(110-64-5) |
| EPAの化学物質情報 | 2-Butene-1,4-diol (110-64-5) |
化学的特性
Colorless to light yellow liquid
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 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: 2-Butene-1,4-diol2-Butene-1,4-diol: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Emergency treatment: irritants[HSDB] Causes convulsions in lethal-dose studies of rats (intraperitoneal)[RTECS] An irritant[MSDSonline] |
| NFPA Hazard Classification | 1 - Materials that, under emergency conditions, can cause significant irritation.1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Self-reactive substances and mixtures - Type G |
| 消火手順 | WATER OR FOAM MAY CAUSE FROTHING. "ALCOHOL" FOAM. |
| Protective Action Criteria (PAC) | 3.8 [mg/m3]41 [mg/m3]250 [mg/m3] |
| 有害作用 | Neurotoxin - Other CNS neurotoxin |
| Human Toxicity Excerpts | PRIMARY SKIN IRRITANT. |
| F | 23 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 |
用途
用途
合成樹脂,可塑剤,ポリアミド系繊維の合成原料
説明
2-Buten-1,4-diol is a palladium-containing compound that forms cross-links by reacting with an oxygen nucleophile. It reacts with nitrogen nucleophiles in the presence of hydrochloric acid to provide gamma-aminobutyric acid. This reaction mechanism is analogous to the way in which amines react with carboxylic acids to form amides. cis,trans-2-Buten-1,4-diol can be found in kinetic studies and its nmr spectra have been studied extensively.
使用
It is used to make agricultural chemicalsand the pesticide endosulfan; and as anintermediate for making vitamin B.