Trihexyl benzene-1,2,4-tricarboxylate
Basic information
- CAS
1528-49-0- Standard SMILES
CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C(=O)OCCCCCC)c1- InChIKey
MXHBQKVKHGQWRB-UHFFFAOYSA-N- Molecular formula
- C27H42O6
- Average molar mass
- 462.6 g/mol
- Monoisotopic mass
- 462.29813906
Names & identifiers
- Preferred name
- Trihexyl benzene-1,2,4-tricarboxylate
- IUPAC
- trihexyl benzene-1,2,4-tricarboxylate
- English name
- TRI-N-HEXYLTRIMELLITATE
- Molecular formula
- C27H42O6
- Molecular weight
- 462.62
Names & synonyms
1528-49-0Trihexyl benzene-1,2,4-tricarboxylateTrihexyl trimellitate1,2,4-BENZENETRICARBOXYLIC ACID, TRIHEXYL ESTEREINECS 216-208-11,2,4-Benzenetricarboxylic acid, 1,2,4-trihexyl esterDTXSID4052681RefChem:899638DTXCID7031325216-208-1TRI-N-HEXYLTRIMELLITATETri-n-hexyl trimellitate
Show more names
TRIMELLITIC ACID TRIHEXYL ESTERTRIHEXYL 1,2,4-BENZENETRICARBOXYLATE1,2,4-benzenetricarboxylicacid,trihexylester
Morflex 560THTMMorflex(R) 560SCHEMBL444272Trimellitic acid,trihexyl esterSCHEMBL29372091MSK175845MSK175845-100T
Database identifiers
- CAS
1528-49-0- PubChem CID
- 73718
- DTXSID
DTXSID4052681- EC Number
- 216-208-1
- Nikkaji
- J167.553B
Properties
Computed structural properties
- XLogP
- 8.5
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 21
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 547
Experimental & physicochemical properties
PlasticizersPlasticizers
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionLiquid
Collision Cross Section247.49 Ų [M+Na]+
Physicochemical properties
- Melting point
- -46 °C · -46 °C
- Boiling point
- 260 · 260-262 °C (4 mmHg)
- Density
- 1.015 · 1.015
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 20 · n20/D 1.487(lit.)
- Flash point
- 268 °C · 268 °C
- Water Solubility
- 33.3 ng/L · 33.3ng/L at 25℃
- LogP
- 8.87 at · 8.87 at 25℃
- EPA Substance Registry System
- 1 · 1,2,4-Benzenetricarboxylic acid, trihexyl ester (1528-49-0)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.5% (78 of 80) of all reports.
Not Classified
Aggregated GHS information provided per 80 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
1,2,4-Benzenetricarboxylic acid, 1,2,4-trihexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Benzenetricarboxylic acid, 1,2,4-trihexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Trihexyl benzene-1,2,4-tricarboxylate (EC: 216-208-1)
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- hs_code
- 29173995
- safety_code
- 24/25
- Hazard statements
- H413
- REACH Registrations
- Inactive
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesPlasticizer
General Manufacturing Information
Printing Ink Manufacturing
1,2,4-Benzenetricarboxylic acid, 1,2,4-trihexyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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