Basic information
- CAS
59431-98-0- Standard SMILES
CCCCCCC(C)OC(=O)c1ccc(C(=O)OC(C)CCCCCC)c(C(=O)OC(C)CCCCCC)c1- InChIKey
UVCNQUKPQSCICG-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, 1,2,4-tris(1-methylheptyl) ester
- IUPAC
- trioctan-2-yl benzene-1,2,4-tricarboxylate
- English name
- tris(1-methylheptyl) benzene-1,2,4-tricarboxylate
- Molecular formula
- C33H54O6
- Molecular weight
- 546.78
Names & synonyms
59431-98-0Tris(1-methylheptyl) trimellitateEINECS 261-759-31,2,4-Benzenetricarboxylic acid, tris(1-methylheptyl) esterDTXSID308667571,2,4-Benzenetricarboxylic acid, 1,2,4-tris(1-methylheptyl) ester1,2,4-Benzenetricarboxylic acid, tricapryl esterRefChem:410918DTXCID20815012Tris(1-methylheptyl) benzene-1,2,4-tricarboxylatetricapryl trimellitateSCHEMBL2910662
Show more names
1,2,4-Benzenetricarboxylic acid tris(1-methylheptyl) ester
SCHEMBL29583503UVCNQUKPQSCICG-UHFFFAOYSA-NNS00055218Tri(octan-2-yl) benzene-1,2,4-tricarboxylate
Database identifiers
- CAS
59431-98-0- PubChem CID
- 62153
- DTXSID
DTXSID30866757- EC Number
- 261-759-3
- Nikkaji
- J298.157B
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
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 585 · 585.0±30.0 °C(Predicted)
- Density
- 0.992 · 0.992±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- Tris(1-methylheptyl) trimellitate (59431-98-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2,4-Benzenetricarboxylic acid, 1,2,4-tris(1-methylheptyl) ester: ACTIVE
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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