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Triisononyl Trimellitate

CAT: 0572-TRC-T649150-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T649150-500MGSize:500 mg
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CAS Number
53894-23-8
Hazard Statement
No Data Available
Smiles
O=C(OCCCCCCC(C)C)C1=CC=C(C(OCCCCCCC(C)C)=O)C(C(OCCCCCCC(C)C)=O)=C1
Molecular Formula
C36H60O6
Molecular Weight
588.87

Chemical Information

Triisononyl trimellitate
CAS Number53894-23-8
PubChem CID104635
IUPAC Nametris(7-methyloctyl) benzene-1,2,4-tricarboxylate
Molecular FormulaC36H60O6
Molecular Weight588.9
XLogP12.5
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count27
Heavy Atom Count42
Formal Charge0
Complexity716
SMILES
CC(C)CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3
InChIKey
YPDXSCXISVYHOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Triisononyl trimellitate
CAS: 53894-23-8
CID: 104635
Formula: C36H60O6
MW: 588.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.9
XLogP312.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count27
Exact Mass588.43898963
Monoisotopic Mass588.43898963
Topological Polar Surface Area78.9 Ų
Heavy Atom Count42
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-475540Tripropyl Trimellitate
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T25530-01Tri-Isodecyl trimellitate
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