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Tris(tridecyl) Trimellitate

CAT: 0572-TRC-T886455-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T886455-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
94109-09-8
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCCCCCCC)c(c1)C(=O)OCCCCCCCCCCCCC
Molecular Formula
C48 H84 O6
Molecular Weight
757.177
InChI
InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3
Additionnal Information
IUPAC name: tritridecyl benzene-1,2,4-tricarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tri(tridecyl) benzene-1,2,4-tricarboxylate

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CAS Number94109-09-8
PubChem CID3023588
IUPAC Nametritridecyl benzene-1,2,4-tricarboxylate
Molecular FormulaC48H84O6
Molecular Weight757.2
XLogP19.9
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count42
Heavy Atom Count54
Formal Charge0
Complexity858
SMILES
CCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C48H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-39-52-46(49)43-37-38-44(47(50)53-40-35-32-29-26-23-20-17-14-11-8-5-2)45(42-43)48(51)54-41-36-33-30-27-24-21-18-15-12-9-6-3/h37-38,42H,4-36,39-41H2,1-3H3
InChIKey
RKPOLXDFMLKRHE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tri(tridecyl) benzene-1,2,4-tricarboxylate
CAS: 94109-09-8
CID: 3023588
Formula: C48H84O6
MW: 757.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight757.2
XLogP319.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count42
Exact Mass756.62679039
Monoisotopic Mass756.62679039
Topological Polar Surface Area78.9 Ų
Heavy Atom Count54
Formal Charge0
Complexity858
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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