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
Synonyms	Bis(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloctane-4,6-dionato)calcium(II)
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
Molecular Weight	630.4
Molecular Formula	C20H20CaF14O4
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
Exact Mass	630.0763942
Heavy Atom Count	39
Hydrogen Bond Acceptor Count	18
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(C)(C)/C(=C\C(=O)C(C(C(F)(F)F)(F)F)(F)F)/[O-].CC(C)(C)/C(=C/C(=O)C(C(C(F)(F)F)(F)F)(F)F)/[O-].[Ca+2]
Monoisotopic Mass	630.0763942
Rotatable Bond Count	8
Topological Polar Surface Area	80.3 Ų