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12694-45-0 | 1,2,4-Benzenetricarboxylic acid, isodecyl diisooctyl ester (9CI)
CAS No: 12694-45-0 Catalog No: AG000WFT MDL No:
Product Description
Catalog Number:
AG000WFT
Chemical Name:
1,2,4-Benzenetricarboxylic acid, isodecyl diisooctyl ester (9CI)
CAS Number:
12694-45-0
Molecular Formula:
C35H58O6
Molecular Weight:
574.8314
IUPAC Name:
1-O,2-O-bis(6-methylheptyl) 4-O-(8-methylnonyl) benzene-1,2,4-tricarboxylate
InChI:
InChI=1S/C35H58O6/c1-27(2)18-12-8-7-9-15-23-39-33(36)30-21-22-31(34(37)40-24-16-10-13-19-28(3)4)32(26-30)35(38)41-25-17-11-14-20-29(5)6/h21-22,26-29H,7-20,23-25H2,1-6H3
InChI Key:
OLJPONGLJSZZMI-UHFFFAOYSA-N
SMILES:
CC(CCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCC(C)C)C
EC Number:
235-778-2
Properties
Complexity:
701
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.423g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
574.843g/mol
Monoisotopic Mass:
574.423g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.9
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