Basic information
- CAS
10225-39-5- Standard SMILES
CCCCC(C(C)=O)C(=O)c1ccccc1- InChIKey
UHORPYVBTFVDPA-UHFFFAOYSA-N- Molecular formula
- C14H18O2
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.13067981
Names & identifiers
- Preferred name
- 2-Butyl-1-phenylbutane-1,3-dione
- IUPAC
- 2-butyl-1-phenylbutane-1,3-dione
- English name
- 2-Butyl-1-phenyl-1,3-butanedione
- Molecular formula
- C14H18O2
- Molecular weight
- 218.29
Names & synonyms
2-butyl-1-phenylbutane-1,3-dione2-Butyl-1-phenyl-1,3-butanedione10225-39-51,3-Butanedione, 2-butyl-1-phenyl-NSC4069601, 2-butyl-1-phenyl-SCHEMBL1899408DTXSID90324540UHORPYVBTFVDPA-UHFFFAOYSA-N2-Butyl-1-phenyl-1,3-butanedione #NSC-406960
Database identifiers
- CAS
10225-39-5- PubChem CID
- 347992
- DTXSID
DTXSID90324540- Nikkaji
- J130.882C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 320.8 · 320.8±15.0 °C(Predicted)
- Density
- 1.003 · 1.003±0.06 g/cm3(Predicted)
- pka
- 10.12 · 10.12±0.26(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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