Octane-2,4,5,7-tetrone
Basic information
- CAS
1114-91-6- Standard SMILES
CC(=O)CC(=O)C(=O)CC(C)=O- InChIKey
TVDDXVUEWIHEHC-UHFFFAOYSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred name
- Octane-2,4,5,7-tetrone
- IUPAC
- octane-2,4,5,7-tetrone
- English name
- octane-2,4,5,7-tetrone
- Molecular formula
- C8H10O4
- Molecular weight
- 170.1626
Names & synonyms
Octane-2,4,5,7-tetrone1114-91-6Octane-2,4,5,7-tetraone2,4,5,7-octanetetroneEINECS 214-218-0OxalyldiacetonAHB5Q42J6SSCHEMBL11223569DTXSID60149646TVDDXVUEWIHEHC-UHFFFAOYSA-NDB-244706NS00045184
Database identifiers
- CAS
1114-91-6- PubChem CID
- 70688
- DTXSID
DTXSID60149646- UNII
- AHB5Q42J6S
- EC Number
- 214-218-0
- Nikkaji
- J203.333J
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Melting point
- 120 °C · 120 °C
- Boiling point
- 252.3 · 252.3±25.0 °C(Predicted)
- Density
- 1.141 · 1.141±0.06 g/cm3(Predicted)
- pka
- 6.02 · 6.02±0.46(Predicted)
Chemistry & industry
Upstream & downstream products
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