2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one
Basic information
- CAS
35493-25-5- Standard SMILES
CCCCC1=C(C)CC(C)(C)CC1=O- InChIKey
QHQSVMOJQYNXSO-UHFFFAOYSA-N- Molecular formula
- C13H22O
- Average molar mass
- 194.31 g/mol
Names & identifiers
- Preferred name
- 2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one
- IUPAC
- 2-butyl-3,5,5-trimethylcyclohex-2-en-1-one
- English name
- 2-Butyl-3,5,5-trimethyl-2-cyclohexen-1-one
- Molecular formula
- C13H22O
- Molecular weight
- 194.31
Names & synonyms
2-butyl-3,5,5-trimethyl-2-cyclohexen-1-one35493-25-5RefChem:468105668-009-82-butyl-3,5,5-trimethylcyclohex-2-en-1-onestarbld0026838SCHEMBL10011089QHQSVMOJQYNXSO-UHFFFAOYSA-NAKOS0243244242-butyl-3,5,5-trimethyl-2-cyclohexenone2-Cyclohexen-1-one, 2-butyl-3,5,5-trimethyl-
Database identifiers
- CAS
35493-25-5- PubChem CID
- 4100747
- EC Number
- 668-009-8
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
2 records
Compound notes
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