Basic information
- CAS
4620-47-7- Standard SMILES
CC(=O)C(OC(=O)c1ccccc1)C(C)=O- InChIKey
VWWVUXIKLRIRAZ-UHFFFAOYSA-N- Molecular formula
- C12H12O4
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.07355886
Names & identifiers
- Preferred name
- 3-(Benzoyloxy)-2,4-pentanedione
- IUPAC
- 2,4-dioxopentan-3-yl benzoate
- English name
- 3-(Benzoyloxy)-2,4-pentanedione
- Molecular formula
- C12H12O4
- Molecular weight
- 220.22
Names & synonyms
2,4-dioxopentan-3-yl benzoate4620-47-73-(BENZOYLOXY)-2,4-PENTANEDIONENSC581192, 3-(benzoyloxy)-2, 3-hydroxy-, benzoate1-acetyl-2-oxopropyl benzoate3-benzoyloxy-2,4-pentanedioneSCHEMBL26591763-benzoyloxy-2,4-pentane-dioneDTXSID80196773VWWVUXIKLRIRAZ-UHFFFAOYSA-N
Show more names
2,4-Pentanedione, 3-(benzoyloxy)-
NSC 58119NSC-58119benzoic acid 1-acetyl-2-oxo-propyl esterDS-003609
Database identifiers
- CAS
4620-47-7- PubChem CID
- 20738
- DTXSID
DTXSID80196773- Nikkaji
- J102.746H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Boiling point
- 373.4 · 373.4±32.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- pka
- 7.96 · 7.96±0.46(Predicted)
- LogP
- 2.769 · 2.769 (est)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
25 records
Compound notes
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