Barium-thd, 99.99%

CAT: 0862-GX2292-1gSize: 1 gDry Ice: NoHazardous: No

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CAT#:0862-GX2292-1gSize:1 g

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CAS Number

17594-47-7

Molecular Formula

[Ba (C11H19O2) 2]4

Molecular Weight

503.88

Storage Conditions

+20°C

Hazardous Class

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Chemical Information

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

CAS Number	17594-47-7
PubChem CID	6916886
IUPAC Name	barium(2+);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
Molecular Formula	C22H38BaO4
Molecular Weight	503.9
Topological Polar Surface Area	80.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	199

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]

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-;

InChIKey

NYBMVAOYALBBBH-ATMONBRVSA-L

Chemical Structure

2D Structure

CAS: 17594-47-7

CID: 6916886

Formula: C22H38BaO4

MW: 503.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	503.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	504.182257
Monoisotopic Mass	504.182257
Topological Polar Surface Area	80.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes