化工社化工社 化学情報印刷レポート · 研究参考用
5-ヒドロキシ-2-ペンタノン (モノマー, ダイマー混合物)
5-ヒドロキシ-2-ペンタノン (モノマー, ダイマー混合物) · 3-アセチル-1-プロパノル · 3-アセチル-1-プロパノ-ル · 5-ヒドロキシ-2-ペンタノン · 3-アセチル-1-プロパノール (モノマー, ダイマー混合物) · 3-アセトプロパノール · 5-ヒドロキシペンタン-2-オン · 3-アセチル-1-プロパノール
識別子と物理属性
| CAS No. | 1071-73-4 |
|---|---|
| 分子式 | C5H10O2 |
| 平均分子量 | 102.13 g/mol |
| 単同位体質量 | 102.06807956 g/mol |
| SMILES | CC(=O)CCCO |
| InChIKey | JSHPTIGHEWEXRW-UHFFFAOYSA-N |
| PubChem CID | 14066 |
| ChEBI | CHEBI:195472 |
| EC No. | 213-994-8 |
| DTXSID | DTXSID30147917 |
| 現地名 | 5-ヒドロキシ-2-ペンタノン (モノマー, ダイマー混合物) |
化学・物理的性質
| XLogP | -0.4 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 59 |
| Physical Description | Colorless liquid[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 687 |
| 融点 | 2.5°C (estimate) |
| 沸点 | 144-145 °C/100 mmHg (lit.) |
| 密度 | 1.007 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.437(lit.) |
| 引火点 | 200 °F |
| 貯蔵条件 | 2-8°C |
| pKa（酸解離定数） | 14.89±0.10(Predicted) |
| 外観・状態 | 液体 |
| 色 | Colorless to Light yellow to Light orange |
| InChI | InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3 |
| InChIKey | JSHPTIGHEWEXRW-UHFFFAOYSA-N |
| SMILES | CC(=O)CCCO |
| LogP（分配係数） | -0.570 (est) |
| CAS データベース | 1071-73-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Pentanone, 5-hydroxy-(1071-73-4) |
化学的特性
clear colorless liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 97.3% (72 of 74) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 72 of 74 companies (only 2.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 74 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 72 of 74 reports by companies.There is 1 notification provided by 2 of 74 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 有害性の概要 | Causes diffuse hepatitis and somnolence in oral lethal-dose studies of miceCauses abnormal liver function tests, changes in recordings from peripheral motor nerve, weight loss, degenerative changes to brain, and optic nerve neuropathy in repeated-dose inhalation studies of rats[RTECS] May cause irritation[Sigma-Aldrich MSDS] See Diacetone alcohol. |
| Hazard Classes and Categories | Not Classified |
| 有害作用 | Neurotoxin - Acute solvent syndromeOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Toxicity Data | LC (rat) > 2,000 mg/m3/4hr |
| 水環境危害等級（WGK） | 2 |
| RTECS 番号 | UA4600000 |
| 毒性 | LD50 orl-rat: 6400 mg/k TNICS* 13,118,73 |
| 税関コード | 29144000 |
| 危険文句（R） | 36/37/38 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 37/39-26 |
| 貯蔵分類 | 10 - Combustible liquids |