3-Hydroxybutanoate

Synopsis, Chemistry

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Also known as: 3-hydroxybutanoate, Beta-hydroxybutanoate, Beta-hydroxybutyrate, 3-oh butyrate, 3-oh-butyrate, Beta-hydroxy-n-butyrate

Molecular Formula

C₄H₇O₃-

Molecular Weight

103.10 g/mol

InChI Key

WHBMMWSBFZVSSR-UHFFFAOYSA-M

FDA UNII

FG2UN5EP9V

BUTYRIC ACID substituted in the beta or 3 position. It is one of the ketone bodies produced in the liver.

1 2D Structure

3-Hydroxybutanoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxybutanoate

2.1.2 InChI

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

2.1.3 InChI Key

WHBMMWSBFZVSSR-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(CC(=O)[O-])O

2.2 Other Identifiers

2.2.1 UNII

FG2UN5EP9V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+ -)-3-hydroxybutyric Acid

2. 3 Hydroxybutyrate

3. 3 Hydroxybutyric Acid

4. 3-hydroxybutyric Acid

5. Beta Hydroxybutyrate

6. Beta Hydroxybutyric Acid

7. Beta-hydroxybutyrate

8. Beta-hydroxybutyric Acid

2.3.2 Depositor-Supplied Synonyms

1. 3-hydroxybutanoate

2. Beta-hydroxybutanoate

3. Beta-hydroxybutyrate

4. 3-oh Butyrate

5. 3-oh-butyrate

6. Beta-hydroxy-n-butyrate

7. Fg2un5ep9v

8. Butanoic Acid, 3-hydroxy-, Ion(1-)

9. 151-03-1

10. Dl-3-hydroxybutyrate

11. Unii-fg2un5ep9v

12. Dtxsid9040976

13. Chebi:37054

14. Bdbm50270275

15. Q27117026

2.4 Create Date

2005-09-08

3 Chemical and Physical Properties

Molecular Formula	C₄H₇O₃-
Molecular Weight	103.10 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	103.039519081 g/mol
Monoisotopic Mass	103.039519081 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	7
Formal Charge	-1
Complexity	63.8
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	1