Basic information
- CAS
92945-59-0- Standard SMILES
CCC(=O)c1c(C)cccc1C(=O)O- InChIKey
NHDLALXDVHJCQB-UHFFFAOYSA-N- Molecular formula
- C11H12O3
- Average molar mass
- 192.21 g/mol
- Monoisotopic mass
- 192.07864424
Names & identifiers
- Preferred name
- 3-Methyl-2-propionyl-benzoic acid
- IUPAC
- 3-methyl-2-propanoylbenzoic acid
Names & synonyms
3-methyl-2-propanoylbenzoic acid3-Methyl-2-propionyl-benzoic acid92945-59-0Benzoic acid, 3-methyl-2-(1-oxopropyl)-DTXSID40344339NHDLALXDVHJCQB-UHFFFAOYSA-N
Database identifiers
- CAS
92945-59-0- PubChem CID
- 596053
- DTXSID
DTXSID40344339- Nikkaji
- J3.461.801A
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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