化工社化工社 化学情報印刷レポート · 研究参考用
2,5-ヘキサンジオール
2,5-ヘキサンジオール · 2,5-ヘキシレングリコール · 2,5-ジヒドロキシヘキサン · 1,4-ジメチルテトラメチレングリコール · ヘキサン-2,5-ジオール · ヘキサンジオール · HEXANEDIOL · hexane-2,5-diol
識別子と物理属性
| CAS No. | 2935-44-6 |
|---|---|
| 分子式 | C6H14O2 |
| 平均分子量 | 118.17 g/mol |
| 単同位体質量 | 118.09937969 g/mol |
| SMILES | CC(O)CCC(C)O |
| InChIKey | OHMBHFSEKCCCBW-UHFFFAOYSA-N |
| PubChem CID | 18049 |
| ChEBI | CHEBI:84894 |
| EC No. | 220-910-3 |
| DTXSID | DTXSID50871000 |
| 現地名 | 2,5-ヘキサンジオール |
化学・物理的性質
| XLogP | 0.4 |
|---|---|
| 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 | 3 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 46.5 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Chemical shift |
| LogP（分配係数） | 0.62 (estimated) |
| 密度 | Relative density (water = 1): 0.970.961 g/mL at 25 °C (lit.) |
| 溶解度 | Solubility in water: freely soluble溶ける |
| 引火点 | 101 °C215 °F |
| 沸点 | 216 °C216-218 °C (lit.) |
| 融点 | 43 °C43°C |
| 蒸気密度 | Relative vapor density (air = 1): 4.1 |
| Physical Description | Colorless liquid[ICSC] Light yellow viscous liquid[Sigma-Aldrich MSDS]COLOURLESS LIQUID. |
| 自然発火温度 | 490 °C |
| 屈折率 | n20/D 1.447(lit.) |
| 貯蔵条件 | 2-8°C |
| pKa（酸解離定数） | 14.87±0.20(Predicted) |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light orange to Yellow |
| BRN | 1719248 |
| ヘンリー定数 | 1.4×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014) |
| InChI | 1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3 |
| InChIKey | OHMBHFSEKCCCBW-UHFFFAOYSA-N |
| SMILES | CC(O)CCC(C)O |
| LogP（分配係数） | -0.060 (est) |
| 表面張力 | 31.9mN/m at 293.15K |
| CAS データベース | 2935-44-6(CAS DataBase Reference) |
| NISTの化学物質情報 | 2,5-Hexanediol(2935-44-6) |
| EPAの化学物質情報 | 2,5-Hexanediol (2935-44-6) |
化学的特性
clear colorless to light yellow viscous 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: 2,5-Hexanediol |
| 火災危険 | Combustible. Risk of fire and explosion on contact with oxidants. |
| 有害性の概要 | Causes parasympathomimetic effects, retinal changes, endocrine changes, changes in thymus and spleen weights, changes in blood cell counts, weight loss, degenerative changes of spinal cord, changes in recordings from peripheral motor nerve, kidney changes, and muscle weakness in repeated-dose oral studies of rats[RTECS] A toxic metabolite of n-hexaneAn eye irritantMay cause immune system effects, leading to dysfunction of the thymus, spleen, and adrenal glandsChronic exposure may cause nerve degeneration of the central and peripheral nervous systems[ICSC] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] |
| Chemical Dangers | Reacts violently with oxidants. This generates fire and explosion hazard. |
| Physical Dangers | The vapour is heavier than air. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 消火 | Use water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. |
| 応急処置措置 | Fresh air, rest. Seek medical attention if you feel unwell.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention . |
| 安全保管 | Separated from oxidants. Ventilation along the floor. |
用途
使用
2,5-Hexanediol is used as an organic chemical synthesis intermediate.