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Chemistry

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Also known as: 201612-61-5, Sodium;(113c)octanoate, Sodium caprylate, 1-c-13, Sodium octanoate c-13, 1-, Sodium octanoate-1-(sup 13)c, Sodium octanoate c-13

Molecular Formula

C₈H₁₅NaO₂

Molecular Weight

167.19 g/mol

InChI Key

BYKRNSHANADUFY-IYWRZBIASA-M

FDA UNII

K216HQ0FFU

1 2D Structure

Sodium Octanoate-1-13C

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(113C)octanoate

2.1.2 InChI

InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1/i8+1;

2.1.3 InChI Key

BYKRNSHANADUFY-IYWRZBIASA-M

2.1.4 Canonical SMILES

CCCCCCCC(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CCCCCCC[13C](=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

K216HQ0FFU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 201612-61-5

2. Sodium;(113c)octanoate

3. Sodium Caprylate, 1-c-13

4. Sodium Octanoate C-13, 1-

5. Sodium Octanoate-1-(sup 13)c

6. Sodium Octanoate C-13

7. Octanoate-13c (sodium)

8. K216hq0ffu

9. Unii-k216hq0ffu

10. Sodium Caprylate-1-13c

11. Schembl1332721

12. Bia61261

13. Hy-w015339s

14. Mfcd00084072

15. Cs-0375785

16. J-013079

17. Q27281840

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅NaO₂
Molecular Weight	167.19 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	167.10032883 g/mol
Monoisotopic Mass	167.10032883 g/mol
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	94.1
Isotope Atom Count	1
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2