1,2,4-Benzenetricarboxylic acid, tris(1-ethylhexyl) ester
Basic information
- CAS
78622-95-4- Standard SMILES
CCCCCC(CC)OC(=O)c1ccc(C(=O)OC(CC)CCCCC)c(C(=O)OC(CC)CCCCC)c1- InChIKey
BVQLPIMDRXYYGV-UHFFFAOYSA-N- Molecular formula
- C33H54O6
- Average molar mass
- 546.8 g/mol
- Monoisotopic mass
- 546.39203944
Names & identifiers
- Preferred name
- 1,2,4-Benzenetricarboxylic acid, tris(1-ethylhexyl) ester
- IUPAC
- trioctan-3-yl benzene-1,2,4-tricarboxylate
Names & synonyms
78622-95-41,2,4-Benzenetricarboxylic acid, tris(1-ethylhexyl) estertrioctan-3-yl benzene-1,2,4-tricarboxylateSCHEMBL3792381SCHEMBL30509665DTXSID40999929Tri(octan-3-yl) benzene-1,2,4-tricarboxylate
Database identifiers
- CAS
78622-95-4- PubChem CID
- 157231
- DTXSID
DTXSID40999929
Properties
Computed structural properties
- XLogP
- 11.4
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 24
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 677
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…