Basic information
- CAS
30587-19-0- Standard SMILES
Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(C(=O)O)c(C)c1.Cc1cccc(C(=O)O)c1C- InChIKey
FYZOKKSPGVZPIN-UHFFFAOYSA-N- Molecular formula
- C27H30O6
- Average molar mass
- 450.5 g/mol
- Monoisotopic mass
- 450.20423867
Names & identifiers
- Preferred name
- Benzoic acid, dimethyl-
- IUPAC
- 2,3-dimethylbenzoic acid;2,4-dimethylbenzoic acid;3,5-dimethylbenzoic acid
Names & synonyms
30587-19-0Benzoic acid, dimethyl-2,3-dimethylbenzoic acid;2,4-dimethylbenzoic acid;3,5-dimethylbenzoic acid
Database identifiers
- CAS
30587-19-0- PubChem CID
- 35398
Properties
Computed structural properties
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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