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100231-61-6 | Butanedioic acid, 1,4-bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] ester
CAS No: 100231-61-6 Catalog No: AG0001AY MDL No:
Product Description
Catalog Number:
AG0001AY
Chemical Name:
Butanedioic acid, 1,4-bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] ester
CAS Number:
100231-61-6
Molecular Formula:
C28H50O8
Molecular Weight:
514.6918
IUPAC Name:
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] butanedioate
InChI:
InChI=1S/C28H50O8/c1-17(2)23(27(9,10)15-33-25(31)19(5)6)35-21(29)13-14-22(30)36-24(18(3)4)28(11,12)16-34-26(32)20(7)8/h17-20,23-24H,13-16H2,1-12H3
InChI Key:
YSMQUFSPEWTPTR-UHFFFAOYSA-N
SMILES:
O=C(OC(C(COC(=O)C(C)C)(C)C)C(C)C)CCC(=O)OC(C(COC(=O)C(C)C)(C)C)C(C)C
EC Number:
309-361-1
Properties
Complexity:
672
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
514.351g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
514.7g/mol
Monoisotopic Mass:
514.351g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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