2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione
Basic information
- CAS
56576-00-2- Standard SMILES
CC1(C)CC(=O)C(CCC#N)C(=O)C1- InChIKey
HJRMUFGRZMVPIN-UHFFFAOYSA-N- Molecular formula
- C11H15NO2
- Average molar mass
- 193.24 g/mol
- Monoisotopic mass
- 193.11027872
Names & identifiers
- Preferred name
- 2-(2-Cyanoethyl)-5,5-dimethyl-1,3-cyclohexanedione
- IUPAC
- 3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile
- English name
- 3-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrile
- Molecular formula
- C11H15NO2
- Molecular weight
- 193.2423
Names & synonyms
56576-00-22-(2-CYANOETHYL)-5,5-DIMETHYL-1,3-CYCLOHEXANEDIONERefChem:453732665-957-43-(4,4-dimethyl-2,6-dioxocyclohexyl)propanenitrileCCG-2114AKOS024324002
Database identifiers
- CAS
56576-00-2- PubChem CID
- 4356445
- EC Number
- 665-957-4
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 57.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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