Decane-2,4-dione
Basic information
- CAS
13329-78-7- Standard SMILES
CCCCCCC(=O)CC(C)=O- InChIKey
WTVNFKVGGUWHQC-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Names & identifiers
- Preferred name
- Decane-2,4-dione
- IUPAC
- decane-2,4-dione
- English name
- decane-2,4-dione
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Decane-2,4-dione13329-78-72,4-decanedioneEINECS 236-379-6decane-7,9-dioneAcetylmethylhexyl ketonestarbld00413471-Hexyl-1,3-butanedione4QA3UZ5A2HSCHEMBL184565orb1986163SCHEMBL27755915
Show more names
DTXSID90158049WTVNFKVGGUWHQC-UHFFFAOYSA-NAKOS040751498NS00051077T31334
Database identifiers
- CAS
13329-78-7- PubChem CID
- 83349
- DTXSID
DTXSID90158049- UNII
- 4QA3UZ5A2H
- EC Number
- 236-379-6
- Nikkaji
- J213.849B
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Boiling point
- 239.9 °C · 239.9°C (rough estimate)
- Density
- 0.9409 · 0.9409 (rough estimate)
- refractive index
- 1.4494 · 1.4494 (estimate)
- pka
- 9.29 · 9.29±0.10(Predicted)
- Water Solubility
- 442.7 mg/L · 442.7mg/L(25 ºC)
- FDA UNII
- 4 QA3UZ5A2H · 4QA3UZ5A2H
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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