Sodium 2- (hydroxymethyl) butanoate

CAT: 0926-FS75127-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FS75127-01Size:10 mg

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CAS Number

1909327-68-9

MDL Number

MFCD29907093

Smiles

CCC (CO) C (=O) [O-].[Na+]

Molecular Formula

C5H9NaO3

Molecular Weight

140.11 g/mol

Controlled

Chemical Information

Sodium 2-(hydroxymethyl)butanoate

CAS Number	1909327-68-9
PubChem CID	23711714
IUPAC Name	sodium 2-(hydroxymethyl)butanoate
Molecular Formula	C5H9NaO3
Molecular Weight	140.11
Topological Polar Surface Area	60.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	84

SMILES

CCC(CO)C(=O)[O-].[Na+]

InChI

InChI=1S/C5H10O3.Na/c1-2-4(3-6)5(7)8;/h4,6H,2-3H2,1H3,(H,7,8);/q;+1/p-1

InChIKey

KSKUIPBJLOSXAS-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 1909327-68-9

CID: 23711714

Formula: C5H9NaO3

MW: 140.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	140.11
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	140.04493843
Monoisotopic Mass	140.04493843
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	84.3
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
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DXC56752-01	Sodium 4- (4-methyl-1,3-thiazol-2-yl) butanoate

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