Methyl 4-(3-oxobutanamido)benzoate
Basic information
- CAS
67093-75-8- Standard SMILES
COC(=O)c1ccc(NC(=O)CC(C)=O)cc1- InChIKey
RRXPQXHSMOPJLH-UHFFFAOYSA-N- Molecular formula
- C12H13NO4
- Average molar mass
- 235.24 g/mol
- Monoisotopic mass
- 235.0844579
Names & identifiers
- Preferred name
- Methyl 4-(3-oxobutanamido)benzoate
- IUPAC
- methyl 4-(3-oxobutanoylamino)benzoate
- English name
- METHYL 4-(ACETOACETYLAMINO)BENZENECARBOXYLATE
- Molecular formula
- C12H13NO4
- Molecular weight
- 235.24
Names & synonyms
67093-75-8methyl 4-(3-oxobutanamido)benzoatemethyl 4-(acetoacetylamino)benzenecarboxylatemethyl 4-(3-oxobutanoylamino)benzoateMFCD00231303SCHEMBL21590314DTXSID50353215methyl 4-(acetoacetylamino)benzoateSBB098407AKOS000165117Methyl 4-[(1,3-dioxobutyl)amino]benzoateDB-431229
Show more names
Benzoic acid, 4-[(1,3-dioxobutyl)amino]-, methyl ester
CS-033141110J-930AG-690/08752047
Database identifiers
- CAS
67093-75-8- PubChem CID
- 737263
- DTXSID
DTXSID50353215
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 122 · 122-124°C
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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