3-Hexanone, 5-phenyl-
Basic information
- CAS
80201-97-4- Standard SMILES
CCC(=O)CC(C)c1ccccc1- InChIKey
VCWZPQLAWHWVGK-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Names & identifiers
- Preferred name
- 3-Hexanone, 5-phenyl-
- IUPAC
- 5-phenylhexan-3-one
- English name
- 5-Phenyl-3-hexanone
- Molecular formula
- C12H16O
- Molecular weight
- 176.25
Names & synonyms
3-Hexanone, 5-phenyl-80201-97-4DTXSID80463659RefChem:279661DTXCID704144785-phenylhexan-3-oneSCHEMBL6178878VCWZPQLAWHWVGK-UHFFFAOYSA-N5-Phenyl-3-hexanone
Database identifiers
- CAS
80201-97-4- PubChem CID
- 11367307
- DTXSID
DTXSID80463659- Nikkaji
- J70.253F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 66 · 66-67 °C(Press: 1 Torr)
- Density
- 0.962 g/cm3 · 0.962 g/cm3
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Related reactions
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Compound notes
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