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20270-50-2 | Hexanedioic acid, 1,6-bis(3,5,5-trimethylhexyl) ester
CAS No: 20270-50-2 Catalog No: AG0028DP MDL No:
Product Description
Catalog Number:
AG0028DP
Chemical Name:
Hexanedioic acid, 1,6-bis(3,5,5-trimethylhexyl) ester
CAS Number:
20270-50-2
Molecular Formula:
C24H46O4
Molecular Weight:
398.6196
IUPAC Name:
bis(3,5,5-trimethylhexyl) hexanedioate
InChI:
InChI=1S/C24H46O4/c1-19(17-23(3,4)5)13-15-27-21(25)11-9-10-12-22(26)28-16-14-20(2)18-24(6,7)8/h19-20H,9-18H2,1-8H3
InChI Key:
ISQGOXKDLGVOKQ-UHFFFAOYSA-N
SMILES:
CC(CC(C)(C)C)CCOC(=O)CCCCC(=O)OCCC(CC(C)(C)C)C
EC Number:
243-663-3
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.34g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.628g/mol
Monoisotopic Mass:
398.34g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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