3-Oxobutan-2-yl benzoate

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Basic information

CAS: 21478-63-7
Standard SMILES: CC(=O)C(C)OC(=O)c1ccccc1
InChIKey: QVKRDNMNSHRBKK-UHFFFAOYSA-N
Molecular formula: C11H12O3
Average molar mass: 192.21 g/mol
Monoisotopic mass: 192.07864424

Names & identifiers

Preferred name: 3-Oxobutan-2-yl benzoate
IUPAC: 3-oxobutan-2-yl benzoate

Names & synonyms

3-oxobutan-2-yl benzoate21478-63-7DTXSID10282956RefChem:281543DTXCID602341072-Butanone,3-(benzoyloxy)-NSC289693-benzoyloxybutan-2-oneSCHEMBL8128097QVKRDNMNSHRBKK-UHFFFAOYSA-NNSC-28969DS-003948

Database identifiers

CAS: 21478-63-7
PubChem CID: 231983
DTXSID: DTXSID10282956
Nikkaji: J2.788.557H

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 217

Related reactions

3 records

New reaction record

HRID 1290822As productuspto-grants-1998_05

HRID 1290823As reactantuspto-grants-1998_05

HRID 2316532As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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