Basic information
- CAS
6957-17-1- Standard SMILES
CCC(=O)C(CC)c1ccccc1- InChIKey
QYLKEKKESJKLTD-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Overview
See also: 3-Phenyl-4-hexanone (annotation moved to).
Names & identifiers
- Preferred name
- 4-Phenylhexan-3-one
- IUPAC
- 4-phenylhexan-3-one
- English name
- 3-Hexanone, 4-phenyl-
- Molecular formula
- C12H16O
- Molecular weight
- 176.25
Names & synonyms
4-phenylhexan-3-one6957-17-14-Phenyl-3-hexanoneNSC66178SCHEMBL12513638DTXSID60290026NSC-66178AKOS0063465313-Hexanone, 4-phenyl-
Database identifiers
- CAS
6957-17-1- PubChem CID
- 248752
- DTXSID
DTXSID60290026- Nikkaji
- J1.577.583A
Properties
Computed structural properties
- XLogP
- 2.9
- 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
- 114 · 114-116 °C(Press: 13 Torr)
- Density
- 0.931 g/cm3 · 0.931 g/cm3
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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