3,4-Diacetyl-2,5-hexanedione

HCID 78730

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Basic information

CAS: 5027-32-7
Standard SMILES: CC(=O)C(C(C)=O)C(C(C)=O)C(C)=O
InChIKey: CSKRBHOAJUMOKJ-UHFFFAOYSA-N
Molecular formula: C10H14O4
Average molar mass: 198.22 g/mol
Monoisotopic mass: 198.08920892

Names & identifiers

Preferred name: 3,4-Diacetyl-2,5-hexanedione
IUPAC: 3,4-diacetylhexane-2,5-dione
English name: 3,4-DIACETYL-2,5-HEXANEDIONE
Molecular formula: C10H14O4
Molecular weight: 198.22

Names & synonyms

3,4-Diacetylhexane-2,5-dione5027-32-73,4-Diacetyl-2,5-hexanedioneFJ6RVQ86SMNSC-35137DTXSID60198270RefChem:1065711DTXCID90120761225-718-32,5-Hexanedione, 3,4-diacetyl-1,1,2,2-Tetraacetylethane3,5-hexanedione

Show more names

Einecs 225-718-3RARECHEM AQ A2 0037TETRA ACETYL ETHANETIMTEC-BB SBB0078463,3'-Bi[2,4-pentanedione]3,3'-Bi[pentane-2,4-dione]

Bis(acetylacetone)MFCD00031531NSC351371,2,2-Tetraacetylethane3.3'-Bis(acetylacetone)Sym-tetraacetylethane3,4-diacetyl-hexane-2,5-dioneBS-16901

Database identifiers

CAS: 5027-32-7
PubChem CID: 78730
DTXSID: DTXSID60198270
UNII: FJ6RVQ86SM
EC Number: 225-718-3
Nikkaji: J203.257K

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 232

Physicochemical properties

Melting point: 191 to · 191.0 to 195.0 °C
Boiling point: 122 °C/18mmHg · 122°C/18mmHg(lit.)
Density: 1.084 · 1.084±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 8.28 · 8.28±0.59(Predicted)
color: White to Orange to Green
λmax: 285 nm · 285nm(EtOH)(lit.)
FDA UNII: 6 RVQ86SM · FJ6RVQ86SM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2914.19 · 2914.19.0000