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1015854-55-3 | 1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, 1,2-dihexyl ester
CAS No: 1015854-55-3 Catalog No: AG0004WI MDL No:
Product Description
Catalog Number:
AG0004WI
Chemical Name:
1,2-Benzene-3,4,5,6-d4-dicarboxylic acid, 1,2-dihexyl ester
CAS Number:
1015854-55-3
Molecular Formula:
C20H26D4O4
Molecular Weight:
338.4744
IUPAC Name:
dihexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
InChI:
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3/i9D,10D,13D,14D
InChI Key:
KCXZNSGUUQJJTR-LSQQNFJSSA-N
SMILES:
CCCCCCOC(=O)c1c([2H])c([2H])c(c(c1C(=O)OCCCCCC)[2H])[2H]
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.24g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
4
Molecular Weight:
338.48g/mol
Monoisotopic Mass:
338.24g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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