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Tributyl Trimellitate

CAT: 0572-TRC-T886463-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T886463-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1726-23-4
Synonyms
1,2,4-Benzenetricarboxylic acid, tributyl ester (8CI,9CI); Trimellitic acid, tributyl ester (6CI); 1,2,4-Tributyl 1,2,4-benzenetricarboxylate; Monocizer TBTM; Tri-n-butyl trimellitate; Tributyl trimellitate; Trimellitic acid tri-n-butyl ester; Tri-n-butyl Trimellitate
Hazard Statement
No Data Available
Smiles
CCCCOC(=O)c1ccc(C(=O)OCCCC)c(c1)C(=O)OCCCC
Molecular Formula
C21 H30 O6
Molecular Weight
378.4593
InChI
InChI=1S/C21H30O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h10-11,15H,4-9,12-14H2,1-3H3
Additionnal Information
IUPAC name: tributyl benzene-1,2,4-tricarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tributyl benzene-1,2,4-tricarboxylate
CAS Number1726-23-4
PubChem CID74411
IUPAC Nametributyl benzene-1,2,4-tricarboxylate
Molecular FormulaC21H30O6
Molecular Weight378.5
XLogP5.8
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count27
Formal Charge0
Complexity462
SMILES
CCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCC)C(=O)OCCCC
InChI
InChI=1S/C21H30O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h10-11,15H,4-9,12-14H2,1-3H3
InChIKey
RJIFVNWOLLIBJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tributyl benzene-1,2,4-tricarboxylate
CAS: 1726-23-4
CID: 74411
Formula: C21H30O6
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass378.20423867
Monoisotopic Mass378.20423867
Topological Polar Surface Area78.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity462
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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