化工社化工社 化学情報印刷レポート · 研究参考用
2,6-ジメチルオクタン
2,6-ジメチルオクタン · 2,6-ジメチルオクタン, IN ISOOCTANE (1000ΜG/ML) · dimethyloctane · Octane, 2,6-dimethyl- · 2,6-Dimethyloctane · octane,2,6-dimethyl- · tetrahydrocitronellene · 2,6-Dimethyloctane >2,6-DIMETHYLOCTANE 95+%
識別子と物理属性
| CAS No. | 2051-30-1 |
|---|---|
| 分子式 | C10H22 |
| 平均分子量 | 142.28 g/mol |
| 単同位体質量 | 142.1721507 g/mol |
| SMILES | CCC(C)CCCC(C)C |
| InChIKey | ZALHPSXXQIPKTQ-UHFFFAOYSA-N |
| PubChem CID | 16319 |
| EC No. | 623-659-1 |
| DTXSID | DTXSID7058628 |
| 現地名 | 2,6-ジメチルオクタン |
化学・物理的性質
| XLogP | 5.1 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 5 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 64.4 |
| Solvents | Solvents -> Aliphatics, Saturated (<C12) |
| Physical Description | Very faintly yellow liquid[Sigma-Aldrich MSDS] |
| 融点 | -53.15°C |
| 沸点 | 158°C |
| 密度 | 0,73 g/cm3 |
| 屈折率 | 1.3990-1.4130 |
| 引火点 | 34°C |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 溶解度 | 89.16ug/L（温度は記載されていません） |
| ヘンリー定数 | 1.0×10-6 mol/(m3Pa) at 25℃, Yaws (2003) |
| InChI | InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | ZALHPSXXQIPKTQ-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(C)CC |
| LogP（分配係数） | 5.490 (est) |
| CAS データベース | 2051-30-1(CAS DataBase Reference) |
| EPAの化学物質情報 | Octane, 2,6-dimethyl- (2051-30-1) |
化学的特性
2,6-Dimethyloctane is a colourless, transparent liquid compound with a density of 0.73 g/mL3, a boiling point of 158° C, a flash point of 34 °C, soluble in ethanol and stored at room temperature.
安全性と法規制
| GHS 分類 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Octane, 2,6-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 有害性の概要 | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 有害作用 | Neurotoxin - Acute solvent syndrome |
| 輸送番号（UN） | 3295 |
| 税関コード | 2901.10.5000 |
| 危険文句（R） | 10 |
| 化審法 | (2)-10 |
| 消防法 | 危-4-2-III |
| 安全措置（S） | 16 |
| 危険等級 | 3 |
| 包装等級 | III |
用途
使用
Myrcane is a useful synthetic intermediate. It was used to synthesize alcohols via C-H hydroxylation of alicyclic and aliphatics compounds.