2-Acetyl-1,3-cyclopentanedione
Basic information
- CAS
3859-39-0- Standard SMILES
CC(=O)C1C(=O)CCC1=O- InChIKey
WYBUYWCJZMQESH-UHFFFAOYSA-N- Molecular formula
- C7H8O3
- Average molar mass
- 140.14 g/mol
- Monoisotopic mass
- 140.04734411
Names & identifiers
- Preferred name
- 2-Acetyl-1,3-cyclopentanedione
- IUPAC
- 2-acetylcyclopentane-1,3-dione
- English name
- 2-Acetyl-1,3-cyclopentanedione
- Molecular formula
- C7H8O3
- Molecular weight
- 140.14
Names & synonyms
2-Acetyl-1,3-cyclopentanedione3859-39-01,3-Cyclopentanedione, 2-acetyl-DTXSID30319814RefChem:84958DTXCID90270937WYBUYWCJZMQESH-UHFFFAOYSA-N2-acetylcyclopentane-1,3-dioneNSC-351093L7EGG43BM6TCMDC-123462NSC351093
Show more names
2-Acetyl-1,3-cyclopentadione
UNII-L7EGG43BM6CHEMBL581973SCHEMBL1743259AKOS000278922
Database identifiers
- CAS
3859-39-0- PubChem CID
- 336473
- DTXSID
DTXSID30319814- ChEMBL
CHEMBL581973- UNII
- L7EGG43BM6
- EC Number
- 104-569-7
- Nikkaji
- J79.866E
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Melting point
- 69 · 69-71 °C
- Boiling point
- 298.7 · 298.7±30.0 °C(Predicted)
- Density
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 5.78 · 5.78±0.20(Predicted)
- FDA UNII
- 7 EGG43BM6 · L7EGG43BM6
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Related reactions
9 records
Compound notes
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