化工社化工社 化学情報印刷レポート · 研究参考用
2,2-ジメチルオクタン酸
2,2-ジメチルオクタン酸 · Octanoic acid, 2,2-dimethyl- · Butyl Parahydroxybenzoate Impurity 1 (Butyl Parahydroxybenzoate EP Impurity A)
識別子と物理属性
| CAS No. | 29662-90-6 |
|---|---|
| 分子式 | C10H20O2 |
| 平均分子量 | 172.26 g/mol |
| 単同位体質量 | 172.14632988 g/mol |
| SMILES | CCCCCCC(C)(C)C(=O)O |
| InChIKey | IKNDGHRNXGEHTO-UHFFFAOYSA-N |
| PubChem CID | 62847 |
| EC No. | 980-158-3 |
| DTXSID | DTXSID0058356 |
| 現地名 | 2,2-ジメチルオクタン酸 |
化学・物理的性質
| XLogP | 3.7 |
|---|---|
| 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 | 6 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 139 |
| Physical Description | 2,2-dimethyl octanoic acid is a colorless liquid with a burning, rancid odor. Floats on water. (USCG, 1999) |
| 沸点 | 262.98°C (estimate) |
| 密度 | 0.9047 (rough estimate) |
| 屈折率 | 1.4175 (estimate) |
| 溶解度 | DMSO (Slightly), Methanol (Slightly) |
| 外観・状態 | Oil |
| pKa（酸解離定数） | 4.86±0.45(Predicted) |
| 色 | Colourless |
| EPAの化学物質情報 | Octanoic acid, 2,2-dimethyl- (29662-90-6) |
安全性と法規制
| GHS 分類 | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 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 | Octanoic acid, 2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 健康有害性 | Irritating to the eyes, nose, throat, upper respiratory tract, and skin. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis, and pulmonary edema. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting. (USCG, 1999) |
| 反応性グループ | Acids, Carboxylic |
| Reactivity Profile | 2,2-DIMETHYL OCTANOIC ACID reacts exothermically with bases. May corrode or dissolve iron, steel, and aluminum parts and containers. May react with active metals to form gaseous hydrogen and a metal salt. Reacts with cyanide salts to generate gaseous hydrogen cyanide. Reacts with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides to generate flammable and/or toxic gases and heat. Reacts with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Reacts with carbonates and bicarbonates to generate a harmless gas (carbon dioxide) but some heat. Exothermically oxidized by strong oxidizing agents and reduced by strong reducing agents to give a range of products. May initiate polymerization reactions or catalyze other chemical reactions. |
| Air and Water Reactions |
用途
使用
2,2-Dimethyloctanoic Acid is used in biological studies as benzyl dimethyloctanoate metabolite of sewage bacteria.
一般的な説明
Colorless liquid with a burning, rancid odor. Floats on water.