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Trioctyl Trimellitate

CAT: 1299-RG-T180944-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-T180944-01Size:10 mg
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CAS Number
3319-31-1
Synonyms
Tris (2-ethylhexyl) benzene-1,2,4-tricarboxylate
Molecular Formula
C33H54O6
Molecular Weight
546.78
Product Name Synonym
Tris (2-ethylhexyl) benzene-1,2,4-tricarboxylate

Chemical Information

Trioctyl trimellitate

Tri-2-ethylhexyl trimellitate is a benzoate ester.

CAS Number3319-31-1
PubChem CID18725
IUPAC Nametris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
Molecular FormulaC33H54O6
Molecular Weight546.8
XLogP10.4
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count24
Heavy Atom Count39
Formal Charge0
Complexity677
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChI
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
InChIKey
KRADHMIOFJQKEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trioctyl trimellitate
CAS: 3319-31-1
CID: 18725
Formula: C33H54O6
MW: 546.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.8
XLogP310.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count24
Exact Mass546.39203944
Monoisotopic Mass546.39203944
Topological Polar Surface Area78.9 Ų
Heavy Atom Count39
Formal Charge0
Complexity677
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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