Basic information
- CAS
40552-84-9- Standard SMILES
CC(=O)CC(=O)OC(C)c1ccccc1- InChIKey
GSBJXOIVIOYPOW-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- Butanoic acid, 3-oxo-, 1-phenylethyl ester
- IUPAC
- 1-phenylethyl 3-oxobutanoate
- English name
- 1-phenylethyl acetoacetate
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
1-PHENYLETHYL 3-OXOBUTANOATE40552-84-9alpha-Methylbenzyl acetoacetateButanoic acid, 3-oxo-, 1-phenylethyl esterEINECS 254-973-3DTXSID30885807RefChem:122100DTXCID4010251681-Phenylethyl acetoacetatealpha-PhenylacetessigesterSCHEMBL3320374(rac)-1-phenylethyl 3-oxobutanoate
Show more names
GSBJXOIVIOYPOW-UHFFFAOYSA-NAcetoacetic acid 1-phenethyl ester3-Oxobutyric acid 1-phenylethyl ester
AKOS024323859NS00058138
Database identifiers
- CAS
40552-84-9- PubChem CID
- 38515
- DTXSID
DTXSID30885807- EC Number
- 254-973-3
- Nikkaji
- J332.448F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 133 · 133-140 °C(Press: 3 Torr)
- Density
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- pka
- 10.27 · 10.27±0.46(Predicted)
- LogP
- 2.38 · 2.380 (est)
- EPA Substance Registry System
- 1 · 1-Phenylethyl acetoacetate (40552-84-9)
- TSCA
- TSCA listed
Safety & regulation
Hazard information
Regulatory InformationChemical: Butanoic acid, 3-oxo-, 1-phenylethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Regulatory information
Regulatory InformationChemical: Butanoic acid, 3-oxo-, 1-phenylethyl ester
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3-oxo-, 1-phenylethyl ester: INACTIVE
Applications
Uses1-Phenylethyl 3-Oxobutanoate is an intermediate for the synthesis of cis-Crotoxyphos (C818825), which is an insecticide.
Suppliers2 total
吉良化学21-62165282 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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