基本情報
- CAS
29662-90-6- 標準SMILES
CCCCCCC(C)(C)C(=O)O- InChIKey
IKNDGHRNXGEHTO-UHFFFAOYSA-N- 分子式
- C10H20O2
- 平均分子量
- 172.26 g/mol
- 単同位体質量
- 172.14632988
名称と識別子
- 優先名称
- 2,2-Dimethyloctanoic acid
- IUPAC
- 2,2-dimethyloctanoic acid
- 現地名
- 2,2-ジメチルオクタン酸
- 英語名
- 2,2-Dimethyloctanoic acid
- 分子式
- C10H20O2
- 分子量
- 172.26
名称と別名
名称をさらに表示
データベース識別子
- CAS
29662-90-6- PubChem CID
- 62847
- DTXSID
DTXSID0058356- UNII
- 5RV14V52PN
- EC Number
- 980-158-3
- Nikkaji
- J283.209G
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 37.3 Ų
- 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
実験および物理化学的性質
物理化学的性質
- 沸点
- 262.98 °C · 262.98°C (estimate)
- 比重(密度)
- 0.9047 · 0.9047 (rough estimate)
- 屈折率
- 1.4175 · 1.4175 (estimate)
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 外見
- Oil
- 酸解離定数(Pka)
- 4.86 · 4.86±0.45(Predicted)
- 色
- Colourless
- EPAの化学物質情報
- 2 · Octanoic acid, 2,2-dimethyl- (29662-90-6)
安全と法規制
GHS分類
GHS Classification
Danger
H315 (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 exposure; Respiratory 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.
危険有害性情報
Health Hazards
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)
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.
安全と保護具
First Aid
INHALATION: Remove victim to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen.;EYES: Hold eyelids open, flush with running water for at least 15 minutes.;SKIN: Remove contaminated clothing and shoes, flush affected areas with plenty of water.;INGESTION: Do nothing except keep victim warm. DO NOT INDUCE VOMITING. Call a physician. (USCG, 1999)
法規制情報
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
応用分野
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.
サプライヤー4 社
関連反応
化合物ノート
読み込み中…