Basic information
- CAS
16690-05-4- Standard SMILES
CC(=O)C1C(=O)COC1=O- InChIKey
UTPJNKOOYLEGQU-UHFFFAOYSA-N- Molecular formula
- C6H6O4
- Average molar mass
- 142.11 g/mol
- Monoisotopic mass
- 142.02660867
Names & identifiers
- Preferred name
- 3-Acetyltetronic acid
- IUPAC
- 3-acetyloxolane-2,4-dione
- English name
- 3-acetyltetronic acid
- Molecular formula
- C6H6O4
- Molecular weight
- 142.11
Names & synonyms
3-Acetyltetronic acid16690-05-4RefChem:928343-acetyloxolane-2,4-dione3-acetyltetrahydrofuran-2,4-dioneSCHEMBL5924227DTXSID909372552,4(3H,5H)-Furandione, 3-acetyl-
Database identifiers
- CAS
16690-05-4- PubChem CID
- 152189
- DTXSID
DTXSID90937255- Nikkaji
- J1.629.409H
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Melting point
- 79.5 · 79.5-80.5 °C
- Boiling point
- 376.6 · 376.6±42.0 °C(Predicted)
- Density
- 1.366 · 1.366±0.06 g/cm3(Predicted)
- pka
- 6.91 · 6.91±0.20(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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