化工社化工社 化学情報印刷レポート · 研究参考用
4-メチルバレルアルデヒド
4-メチルペンタナール · イソカプロアルデヒド · 4-メチルバレルアルデヒド · 4-メチルペンタナール (UP TO 75% HYDRATED FORM) · isohexanal · 4-Methyl-1-pentanal · isocaproaldehyde · Hexanal Impurity 7
識別子と物理属性
| CAS No. | 1119-16-0 |
|---|---|
| 分子式 | C6H12O |
| 平均分子量 | 100.16 g/mol |
| 単同位体質量 | 100.088815 g/mol |
| SMILES | CC(C)CCC=O |
| InChIKey | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| PubChem CID | 129 |
| ChEBI | CHEBI:17998 |
| EC No. | 214-273-0 |
| DTXSID | DTXSID8061509 |
| 現地名 | 4-メチルバレルアルデヒド |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 3 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 48 |
| Physical Description | Solid |
| Kovats Retention Index | 71410381039 |
| 融点 | -72.5°C (estimate) |
| 沸点 | 128-135℃ |
| 密度 | 0.8079 (estimate) |
| 屈折率 | 1.4076 (estimate) |
| 溶解度 | Chloroform (Sparingly), Methanol (Slightly) |
| 外観・状態 | Oil |
| 色 | Colourless |
| ヘンリー定数 | 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| LogP（分配係数） | 1.777 (est) |
| EPAの化学物質情報 | Pentanal, 4-methyl- (1119-16-0) |
安全性と法規制
| GHS 分類 | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| 規制情報 | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA 収載状態 | TSCA listed |
用途
使用
4-methylvaleraldehyde is an intermediate used in the synthesis of Pregabalin (P704800) and related compounds.