Simethicone Impurity 22

CAT: 1299-RM-S091322-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S091322-01Size:10 mg

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CAS Number

4938-87-8

Synonyms

1,15-Dihydroxy hexadecamethyl octasiloxane

Molecular Formula

C16H50O9Si8

Molecular Weight

611.25

Target Alternative Name

Simethicone

Product Name Synonym

1,15-Dihydroxy hexadecamethyl octasiloxane;

Chemical Information

Hexadecamethyloctasiloxane-1,15-diol

CAS Number	4938-87-8
PubChem CID	14026507
IUPAC Name	hydroxy-[[[[[[[hydroxy(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilane
Molecular Formula	C16H50O9Si8
Molecular Weight	611.2
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Heavy Atom Count	33
Formal Charge	0
Complexity	600

SMILES

C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O

InChI

InChI=1S/C16H50O9Si8/c1-26(2,17)19-28(5,6)21-30(9,10)23-32(13,14)25-33(15,16)24-31(11,12)22-29(7,8)20-27(3,4)18/h17-18H,1-16H3

InChIKey

OFVDHUJHDSEERV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4938-87-8

CID: 14026507

Formula: C16H50O9Si8

MW: 611.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	611.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	610.16089544
Monoisotopic Mass	610.16089544
Topological Polar Surface Area	105 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	600
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-109519-01	Simethicone
CS-O-16437	Simethicone D18
TRC-S475602-100MG	Simethicone Deuterated
51R-U612652	Simethicone (USP grade)
466123-01	Simethicone Deuterated discontinued
FS31693-01	Simethicone-Viscosity 500cP
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