Tris(2-Ethylhexyl) Trimellitate (CED0017988)

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:44 UTC

Update Date

2026-08-22 11:17:37 UTC

Accession Number

CHEM011841

Identification

Common Name

Tris(2-Ethylhexyl) Trimellitate

Class

Small Molecule

Description

Tris(2-Ethylhexyl) Trimellitate (C33H54O6) is an organic compound used industrially as a plasticizer, softener, and conditioner. Tris(2-Ethylhexyl) Trimellitate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 546.79 g/mol, Tris(2-Ethylhexyl) Trimellitate is a heavy molecule. The compound is present in polyamide and is used in polyethylene terephthalate, polystyrene, and acrylonitrile butadiene styrene. It is released from polyvinyl chloride and polypropylene. Recorded sources of this compound include drinking water and indoor air. It is also found in food contact materials, tobacco smoke filters, and tents or canopies. Furthermore, it is associated with electrical and electronic equipment, including magnets, fixed capacitors and their manufacture, emergency protective devices, communication cables or conductors, and colour television systems. Exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-O,4-O-Bis[(2S)-2-ethylhexyl] 2-O-[(2R)-2-ethylhexyl] benzene-1,2,4-tricarboxylic acid	Generator
1,2,4-Tris(2-ethylhexyl) benzene-1,2,4-tricarboxylic acid	HMDB
Tri-N-octyl trimellitate	HMDB
TOTM	HMDB
Trioctyl trimellitate	HMDB
Kodaflex totm	MeSH
TEHM	MeSH
Tri-(2-ethylhexyl) trimellitate	MeSH
Tri-(2-ethylhexyl)trimellitate	MeSH
Tris(2-ethylhexyl)trimellitate	MeSH

Chemical Formula

C₃₃H₅₄O₆

Average Molecular Mass

546.789 g/mol

Monoisotopic Mass

546.392 g/mol

CAS Registry Number

3319-31-1

IUPAC Name

1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

Traditional Name

1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

SMILES

CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

InChI Key

KRADHMIOFJQKEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	8.46	ALOGPS
logP	11.05	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	158.58 m³·mol⁻¹	ChemAxon
Polarizability	67.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xs-0901780000-44c27d1240f9eb6ccf6d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-4922320000-3a3a16cf0c1ad9d5af75	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bu0-5491400000-87546293630d2828a15b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0113790000-7db6c557c8373081a5fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fv0-0169820000-3802bd5d98c01aee8940	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-005a-3098200000-219d881f01ff3edfc8ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kk-8305980000-f6f77ebae73b131cfb1d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-5105940000-272ef626feef94fadfb0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-052f6bda8609902a7f33	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0000090000-ba7aed4a5e0eb897cfc3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-029b-2446790000-5dec3247b6fb16356ea9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0189300000-44f0587b24afdd4c6ddf	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
10294.0	Log mg/kg	[5800:18000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
233	Brushes	Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cyclic nucleotide-gated channel alpha-1	Q00194	Bos taurus	Predicted (SEA)	1.32344
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	36.667
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	436.578
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	60.0218
Click to view 3D structure	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	2.10193
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	256.825
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	732.873
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	577.408
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1154.89
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	468.185
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	819.674
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	1764.53
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	17.5939
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	850.658
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	518.398
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2506.2
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	1235.39
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	1024.57
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	37.4455
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	221.325
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	626.764
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	2585.76
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	94.8204
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	892.697
Click to view 3D structure	5-hydroxytryptamine receptor 4	Q13639	Humans	Predicted (SEA)	493.253