3-Phenylhexan-2-one
Basic information
- CAS
6306-30-5- Standard SMILES
CCCC(C(C)=O)c1ccccc1- InChIKey
LQEVOFWEUZODAF-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Names & identifiers
- Preferred name
- 3-Phenylhexan-2-one
- IUPAC
- 3-phenylhexan-2-one
- English name
- 3-phenylhexan-2-one
- Molecular formula
- C12H16O
- Molecular weight
- 176.25484
Names & synonyms
6306-30-53-phenylhexan-2-one3-phenyl-2-hexanoneNSC 22980NSC229803-phenyl-hexan-2-oneSCHEMBL5610660SCHEMBL13385031SCHEMBL27533385DTXSID10281767NSC-22980AKOS014315819
Database identifiers
- CAS
6306-30-5- PubChem CID
- 229353
- DTXSID
DTXSID10281767- Nikkaji
- J1.457.488C
Properties
Computed structural properties
- XLogP
- 3
- 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
- 235.5 °C · 235.5°C (estimate)
- Density
- 0.97 · 0.9700
- refractive index
- 1.502 · 1.5020 (estimate)
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Related reactions
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Compound notes
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