Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) hydrate

Catalog Number	ACM17594477-2
CAS	17594-47-7
Structure
Synonyms	Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)barium(II) hydrate
IUPAC Name	Barium(2+);(Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
Molecular Weight	503.9
Molecular Formula	C22H38BaO4
Canonical SMILES	CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].CC(C)(C)C(=CC(=O)C(C)(C)C)[O-].[Ba+2]
InChI	InChI=1S/2C11H20O2.Ba/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;+2/p-2/b2*8-7-;
InChI Key	NYBMVAOYALBBBH-ATMONBRVSA-L
Melting Point	175-180 °C
Purity	95%+
Appearance	White powder
Storage	Under inert gas (nitrogen or Argon) at 2-8 °C
Complexity	505
Exact Mass	504.182257
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isomeric SMILES	CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Ba+2]
Monoisotopic Mass	504.182257
Rotatable Bond Count	8
Topological Polar Surface Area	80.3 Ų