Ethyl 2-(benzoyloxy)-3-oxobutanoate
Basic information
- CAS
4620-46-6- Standard SMILES
CCOC(=O)C(OC(=O)c1ccccc1)C(C)=O- InChIKey
QXJXFGNDWSSQAA-UHFFFAOYSA-N- Molecular formula
- C13H14O5
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.08412354
Names & identifiers
- Preferred name
- Ethyl 2-(benzoyloxy)-3-oxobutanoate
- IUPAC
- (1-ethoxy-1,3-dioxobutan-2-yl) benzoate
- English name
- Butanoic acid, 2-(benzoyloxy)-3-oxo-, ethyl ester
- Molecular formula
- C13H14O5
- Molecular weight
- 250.25
Names & synonyms
4620-46-6ETHYL 2-(BENZOYLOXY)-3-OXOBUTANOATE(1-ethoxy-1,3-dioxobutan-2-yl) benzoateButanoic acid, 2-(benzoyloxy)-3-oxo-, ethyl ester1-Ethoxy-1,3-dioxobutan-2-yl benzoateSCHEMBL28474930DTXSID30547099EAA62046ETHYL2-(BENZOYLOXY)-3-OXOBUTANOATEEN300-136944
Database identifiers
- CAS
4620-46-6- PubChem CID
- 13701320
- DTXSID
DTXSID30547099- Nikkaji
- J2.224.311J
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Boiling point
- 132 · 132-134 °C(Press: 0.4 Torr)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- pka
- 9.11 · 9.11±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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