Calcium;(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate;(E)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

Catalog Number	ACM36818890-1
CAS	36818-89-0
Synonyms	Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)calcium
Molecular Weight	406.6
Molecular Formula	C22H38CaO4
Canonical SMILES	CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].[Ca+2]
InChI	InChI=1S/2C11H20O2.Ca/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;+2/p-2/b8-7+;8-7-;
InChI Key	DOOFPPIHJGRIGW-OLHSYEKISA-L
Melting Point	221-224 °C
Purity	97%+
Appearance	Solid
Exact Mass	406.2396005
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(C)(C)/C(=C\C(=O)C(C)(C)C)/[O-].CC(C)(C)/C(=C/C(=O)C(C)(C)C)/[O-].[Ca+2]
Monoisotopic Mass	406.2396005
Rotatable Bond Count	8
Topological Polar Surface Area	80.3 Ų