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85391-51-1 | 1,2-Benzenedicarboxylicacid, 1,2-bis(3-ethylheptyl) ester
CAS No: 85391-51-1 Catalog No: AG004KQA MDL No:
Product Description
Catalog Number:
AG004KQA
Chemical Name:
1,2-Benzenedicarboxylicacid, 1,2-bis(3-ethylheptyl) ester
CAS Number:
85391-51-1
Molecular Formula:
C26H42O4
Molecular Weight:
418.6093
IUPAC Name:
bis(3-ethylheptyl) benzene-1,2-dicarboxylate
InChI:
InChI=1S/C26H42O4/c1-5-9-13-21(7-3)17-19-29-25(27)23-15-11-12-16-24(23)26(28)30-20-18-22(8-4)14-10-6-2/h11-12,15-16,21-22H,5-10,13-14,17-20H2,1-4H3
InChI Key:
XSPGRWHRTBCXRG-UHFFFAOYSA-N
SMILES:
CCCCC(CCOC(=O)c1ccccc1C(=O)OCCC(CCCC)CC)CC
EC Number:
286-806-5
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.308g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
418.618g/mol
Monoisotopic Mass:
418.308g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
9.9
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