Grundinformationen
- Standard-SMILES
CC=CC(=O)C1C(C)C=CCC1(C)C- InChIKey
XEJGJTYRUWUFFD-UHFFFAOYSA-N- Summenformel
- C13H20O
- Durchschnittliche Molmasse
- 192,3 g/mol
- Monoisotopische Masse
- 192,15141526
Namen und Bezeichner
- Bevorzugter Name
- 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
Namen und Synonyme
Datenbank-Bezeichner
- CAS
57378-68-4、71048-82-3- PubChem CID
- 42296
- DTXSID
DTXSID2052235- EC Number
- 275-156-8
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,4
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 271
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
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