Calcium (3E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (3Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate (1/1/1)
Catalog Number
ACM124053492-1
CAS
124053-49-2
IUPAC Name
Calcium;(Z)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate;(E)-6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-olate
Synonyms
Bis(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloctane-4,6-dionato)calcium(II)
Molecular Weight
630.4
Molecular Formula
C20H20CaF14O4
Product Information
Canonical SMILES
CC(C)(C)C(=CC(=O)C(C(C(F)(F)F)(F)F)(F)F)[O-].CC(C)(C)C(=CC(=O)C(C(C(F)(F)F)(F)F)(F)F)[O-].[Ca+2]
InChI
InChI=1S/2C10H11F7O2.Ca/c2*1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h2*4,18H,1-3H3;/q;+2/p-2/b5-4+;5-4-;
InChI Key
UUXRFZXYYNXEBG-CDEMTMJJSA-L
Melting Point
208-210 °C
Purity
95%+
Appearance
Solid
Complexity
388
Covalently-Bonded Unit Count
3
Exact Mass
630.0763942
Heavy Atom Count
39
Hydrogen Bond Acceptor Count
18
Hydrogen Bond Donor Count
0
Monoisotopic Mass
630.0763942
Rotatable Bond Count
8
Topological Polar Surface Area
80.3 Ų
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