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84864-66-4 | 1,2,4-Benzenetricarboxylicacid, 1,2-didecyl 4-octyl ester
CAS No: 84864-66-4 Catalog No: AG004MM8 MDL No:
Product Description
Catalog Number:
AG004MM8
Chemical Name:
1,2,4-Benzenetricarboxylicacid, 1,2-didecyl 4-octyl ester
CAS Number:
84864-66-4
Molecular Formula:
C37H62O6
Molecular Weight:
602.8846
IUPAC Name:
1-O,2-O-didecyl 4-O-octyl benzene-1,2,4-tricarboxylate
InChI:
InChI=1S/C37H62O6/c1-4-7-10-13-16-18-21-24-29-42-36(39)33-27-26-32(35(38)41-28-23-20-15-12-9-6-3)31-34(33)37(40)43-30-25-22-19-17-14-11-8-5-2/h26-27,31H,4-25,28-30H2,1-3H3
InChI Key:
XANWHXYTNWDVPG-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCC
Properties
Complexity:
693
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.455g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.897g/mol
Monoisotopic Mass:
602.455g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.9
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