化工社化工社 化学情報印刷レポート · 研究参考用
n-オクチルスルフィド
n-オクチルスルフィド · ジオクチルチオエーテル · ジオクチルスルフィド · 1,1'-チオジオクタン · ジオクチル=スルフィド · 硫化オクチル · ジ-N-オクチルスルフィド · 1-(オクチルスルファニル)オクタン
識別子と物理属性
| CAS No. | 2690-08-6 |
|---|---|
| 分子式 | C16H34S |
| 平均分子量 | 258.5 g/mol |
| 単同位体質量 | 258.23812226 g/mol |
| SMILES | CCCCCCCCSCCCCCCCC |
| InChIKey | LOXRGHGHQYWXJK-UHFFFAOYSA-N |
| PubChem CID | 75901 |
| ChEMBL | CHEMBL2398216 |
| EC No. | 220-259-5 |
| DTXSID | DTXSID1062594 |
| 現地名 | n-オクチルスルフィド |
化学・物理的性質
| XLogP | 7.7 |
|---|---|
| 極性表面積 | 25.3 |
| 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 | 14 |
| 重原子数 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 109 |
| Physical Description | Colorless liquid with a mild odor[Chevron Phillips MSDS] |
| Kovats Retention Index | 18851875189218381866.92048 |
| 融点 | -1°C |
| 沸点 | 180 °C10 mm Hg(lit.) |
| 密度 | 0.842 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.462(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | 2-8°C, stored under nitrogen |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light yellow |
| 比重 | 0.85 |
| 溶解度 | 水への溶解度、0.004678 mg/L @ 25°C (est) |
| BRN | 1701624 |
| InChI | 1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 |
| InChIKey | LOXRGHGHQYWXJK-UHFFFAOYSA-N |
| SMILES | CCCCCCCCSCCCCCCCC |
| LogP（分配係数） | 8.110 (est) |
| CAS データベース | 2690-08-6(CAS DataBase Reference) |
| EPAの化学物質情報 | Octane, 1,1'-thiobis- (2690-08-6) |
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.DangerH318 (72.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (24.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H412 (14.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264+P265, P273, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 54 reports by companies.There are 4 notifications provided by 52 of 54 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. |
|---|---|
| 規制情報 | Chemical: Octane, 1,1'-thiobis- |
| 有害性の概要 | May cause irritation or injury to skin (pain, swelling, and blistering) and eyes (impaired vision), depending on severity of exposure and speed of treatmentHarmful by ingestion (may cause lung damage by aspiration)[Chevron Phillips MSDS] See Diethyl sulfide. |
| Hazard Classes and Categories | Eye Dam. 1 (72.2%)Eye Irrit. 2 (24.1%)Aquatic Chronic 3 (14.8%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| F | 13 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 2930.90.9250 |
| 危険文句（R） | 41 |
| 化審法 | (2)-472 |
用途
使用
It is employed as a pharmaceutical intermediate.