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85237-79-2 | 2-Butenedioic acid(2Z)-, 1,2,3-propanetriyl tris(2-ethylhexyl) ester (9CI)
CAS No: 85237-79-2 Catalog No: AG004M33 MDL No:
Product Description
Catalog Number:
AG004M33
Chemical Name:
2-Butenedioic acid(2Z)-, 1,2,3-propanetriyl tris(2-ethylhexyl) ester (9CI)
CAS Number:
85237-79-2
Molecular Formula:
C39H62O12
Molecular Weight:
722.9024
IUPAC Name:
4-O-[2,3-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy]propyl] 1-O-(2-ethylhexyl) but-2-enedioate
InChI:
InChI=1S/C39H62O12/c1-7-13-16-30(10-4)25-46-34(40)19-21-37(43)49-28-33(51-39(45)24-23-36(42)48-27-32(12-6)18-15-9-3)29-50-38(44)22-20-35(41)47-26-31(11-5)17-14-8-2/h19-24,30-33H,7-18,25-29H2,1-6H3
InChI Key:
KIYBJPDCYKHDEI-UHFFFAOYSA-N
SMILES:
CCCCC(COC(=O)/C=C\C(=O)OC(COC(=O)/C=C\C(=O)OCC(CCCC)CC)COC(=O)/C=C\C(=O)OCC(CCCC)CC)CC
EC Number:
286-441-1
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
722.424g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
722.913g/mol
Monoisotopic Mass:
722.424g/mol
Rotatable Bond Count:
35
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
3
XLogP3:
9.6
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