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Chemistry

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Also known as: Schembl1061280, Dl-beta-hydroxybutyric acid sodium salt, ~98%, Butanoic acid, 3-hydroxy-, sodium salt (1:1), (+/-)-sodium 3-hydroxybutyrate, >=99.0% (nt)

Molecular Formula

C₄H₈NaO₃

Molecular Weight

127.09 g/mol

InChI Key

CWQQGENZHRKCMJ-UHFFFAOYSA-N

1 2D Structure

Dl-Beta-Hydroxybutyric Acid Sodium Salt

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);

2.1.2 InChI Key

CWQQGENZHRKCMJ-UHFFFAOYSA-N

2.1.3 Canonical SMILES

CC(CC(=O)O)O.[Na]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1061280

2. Dl-beta-hydroxybutyric Acid Sodium Salt, ~98%

3. Butanoic Acid, 3-hydroxy-, Sodium Salt (1:1)

4. (+/-)-sodium 3-hydroxybutyrate, >=99.0% (nt)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄H₈NaO₃
Molecular Weight	127.09 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	127.03711339 g/mol
Monoisotopic Mass	127.03711339 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	69.3
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