Basic information
- CAS
77630-47-8- Standard SMILES
COC(=O)C(C)COC(=O)c1ccccc1- InChIKey
WNADMYJZFVSGLU-UHFFFAOYSA-N- Molecular formula
- C12H14O4
- Average molar mass
- 222.24 g/mol
- Monoisotopic mass
- 222.08920892
Names & identifiers
- Preferred name
- 3-Methoxy-2-methyl-3-oxopropyl benzoate
- IUPAC
- (3-methoxy-2-methyl-3-oxopropyl) benzoate
- English name
- 3-(Benzoyloxy)-2-methylpropionic acid methyl ester
- Molecular formula
- C12H14O4
- Molecular weight
- 222.24
Names & synonyms
3-Methoxy-2-methyl-3-oxopropyl benzoate77630-47-8DTXSID00346632RefChem:280350DTXCID30297704Propanoic acid, 3-(benzoyloxy)-2-methyl-, methyl esterWNADMYJZFVSGLU-UHFFFAOYSA-N3-Methoxy-2-methyl-3-oxopropyl benzoate #3-(Benzoyloxy)-2-methylpropionic acid methyl ester
Database identifiers
- CAS
77630-47-8- PubChem CID
- 613691
- DTXSID
DTXSID00346632- Nikkaji
- J145.571K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 243
Physicochemical properties
- Boiling point
- 317.8 · 317.8±25.0 °C(Predicted)
- Density
- 1.126 · 1.126±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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