基本情報
- 標準SMILES
CC=CC(=O)C1C(C)C=CCC1(C)C- InChIKey
XEJGJTYRUWUFFD-UHFFFAOYSA-N- 分子式
- C13H20O
- 平均分子量
- 192.3 g/mol
- 単同位体質量
- 192.15141526
名称と識別子
- 優先名称
- 1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one
- IUPAC
- 1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
名称と別名
データベース識別子
- CAS
57378-68-4、71048-82-3- PubChem CID
- 42296
- DTXSID
DTXSID2052235- EC Number
- 275-156-8
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 17.1 Ų
- 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
- 2
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 271
安全と法規制
GHS分類
GHS Classification
Warning
H302 (65.7%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (65.7%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin];H400 (45.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (99.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 178 reports by companies from 12 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
法規制情報
化学と産業
用途と製造
関連反応
関連ノート
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