Methyl 3-[4-(2-methylpropyl)phenyl]-3-oxopropanoate
Basic information
- CAS
219745-15-0- Standard SMILES
COC(=O)CC(=O)c1ccc(CC(C)C)cc1- InChIKey
IMUZYWSUPIADTO-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- Methyl 3-[4-(2-methylpropyl)phenyl]-3-oxopropanoate
- IUPAC
- methyl 3-[4-(2-methylpropyl)phenyl]-3-oxopropanoate
- English name
- Methyl 4-(2-methylpropyl)-β-oxobenzenepropanoate
- Molecular formula
- C14H18O3
- Molecular weight
- 234.29
Names & synonyms
methyl 3-[4-(2-methylpropyl)phenyl]-3-oxopropanoate219745-15-0SCHEMBL26555579DTXSID701236233AKOS017554829EN300-1838284Methyl 4-(2-methylpropyl)-I(2)-oxobenzenepropanoateBenzenepropanoic acid, 4-(2-methylpropyl)-beta-oxo-, methyl esterMethyl 4-(2-methylpropyl)-β-oxobenzenepropanoate
Database identifiers
- CAS
219745-15-0- PubChem CID
- 79019094
- DTXSID
DTXSID701236233
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 327.1 · 327.1±25.0 °C(Predicted)
- Density
- 1.047 · 1.047±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- pka
- 10.02 · 10.02±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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