1-[5-(1,1-Dimethylethyl)-2-methylphenyl]-2-buten-1-one
Basic information
- CAS
93942-47-3- Standard SMILES
CC=CC(=O)c1cc(C(C)(C)C)ccc1C- InChIKey
VJEAIPXARJXWIU-UHFFFAOYSA-N- Molecular formula
- C15H20O
- Average molar mass
- 216.32 g/mol
- Monoisotopic mass
- 216.15141526
Names & identifiers
- Preferred name
- 1-[5-(1,1-Dimethylethyl)-2-methylphenyl]-2-buten-1-one
- IUPAC
- 1-(5-tert-butyl-2-methylphenyl)but-2-en-1-one
Names & synonyms
93942-47-31-[5-(1,1-Dimethylethyl)-2-methylphenyl]-2-buten-1-one1-(5-(1,1-Dimethylethyl)-2-methylphenyl)-2-buten-1-oneRefChem:225626DTXSID401210927NS000643831-(5-tert-butyl-2-methylphenyl)but-2-en-1-one
Database identifiers
- CAS
93942-47-3- PubChem CID
- 3023027
- DTXSID
DTXSID401210927- EC Number
- 300-600-5
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 270
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 2-Buten-1-one, 1-[5-(1,1-dimethylethyl)-2-methylphenyl]-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
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Compound notes
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