Paraldehyde for Synthesis 97.0%

CAT: 0459-184455-01Size: 500 mLDry Ice: NoHazardous: No

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CAT#:0459-184455-01Size:500 mL

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CAS Number

123-63-7

Chemical Information

Paraldehyde

Paraldehyde is a trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6. It has a role as a sedative.

CAS Number	123-63-7
PubChem CID	31264
IUPAC Name	2,4,6-trimethyl-1,3,5-trioxane
Molecular Formula	C6H12O3
Molecular Weight	132.16
XLogP	0.7
Topological Polar Surface Area	27.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	63

SMILES

CC1OC(OC(O1)C)C

InChI

InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChIKey

SQYNKIJPMDEDEG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123-63-7

CID: 31264

Formula: C6H12O3

MW: 132.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	132.16
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	132.078644241
Monoisotopic Mass	132.078644241
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	63.3
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

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