Basic information
- CAS
89-04-3- Standard SMILES
CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1- InChIKey
JNXDCMUUZNIWPQ-UHFFFAOYSA-N- Molecular formula
- C33H54O6
- Average molar mass
- 546.8 g/mol
- Monoisotopic mass
- 546.39203944
Names & identifiers
- Preferred name
- Tri-n-octyl trimellitate
- IUPAC
- trioctyl benzene-1,2,4-tricarboxylate
- English name
- TRIOCTYL TRIMELLITATE
- Molecular formula
- C33H54O6
- Molecular weight
- 546.78
Names & synonyms
89-04-3TRI-N-OCTYL TRIMELLITATETrimex N 08DTXSID00475331,2,4-Benzenetricarboxylic acid, trioctyl esterUNII-9GPJ04URH39GPJ04URH3HSDB 5263EINECS 201-877-4PX 338DTXCID8027533EC 201-877-4
Show more names
trimexn08tri-n-octyltrimellitateTrimellitic acid trioctyl esterTrioctylbenzol-1,2,4-tricarboxylat1,2,4-Benzenetricarboxylicacid,trioctylesterBenzene-1,2,4-tricarboxylic acid trioctyl ester1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctyl ester
Benzene tricarboxylic acid, trioctyl ester201-877-4RefChem:190790Trioctyl benzene1,2,4tricarboxylate1,2,4Benzenetricarboxylic acid, trioctyl ester1,2,4Benzenetricarboxylic acid, 1,2,4trioctyl esterTrioctyl benzene-1,2,4-tricarboxylate1,2,4-Trioctyl Ester 1,2,4-Benzenetricarboxylic Acid
Database identifiers
- CAS
89-04-3- PubChem CID
- 6960
- DTXSID
DTXSID0047533- ChEMBL
CHEMBL3186860
Properties
Computed structural properties
- XLogP
- 11.7
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 27
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 634
Experimental & physicochemical properties
Polymers
Plastics -> Plasticisers
Plastics -> N.a.
Plasticizers
Plastics & Rubber -> Other Plasticizers
Plasticizer
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionLiquid
Collision Cross Section259.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047533]
Physicochemical properties
- Boiling point
- 539.71 °C · 539.71°C (rough estimate)
- Density
- 1.0152 · 1.0152 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.489 · 1.4890 (estimate)
- storage temp.
- Refrigerator
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 100% (14 of 14) of all reports.
Not Classified
Aggregated GHS information provided per 14 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,2,4-Benzenetricarboxylic acid, trioctyl ester
1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctyl 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: Trioctyl benzene-1,2,4-tricarboxylate (EC: 201-877-4)
1,2,4-Benzenetricarboxylic acid, trioctyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Trimellitates (high molecular weight)
Hazard Classes and CategoriesNot Classified
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Safety data
Chemistry & industry
Uses & manufacturing
UsesPlasticizer in vinyl applications; [http://www.neuchem.com/content/view/121/34/]
U.S. Production2023: 97,711 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
Use Classification
Plastics -> Polymer Type -> N.a.
Plastics -> Plasticisers
General Manufacturing Information
Wholesale and Retail Trade
1,2,4-Benzenetricarboxylic acid, 1,2,4-trioctyl ester: ACTIVE
Applications
UsesIsotope labelled 1,2,4-Trioctyl Ester 1,2,4-Benzenetricarboxylic Acid is a widely used and often incorporated in plasticizer for PVC for a higher molecular weight.
Suppliers8 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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