| CAS Number | 201612-61-5 |
| Catalog Number | AG00C1PD(AGN-PC-0QSAYT) |
| Chemical Name | Sodium octanoate-1-13c |
| IUPAC Name | sodium;(113C)octanoate |
| 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; |
| InChI Key | BYKRNSHANADUFY-IYWRZBIASA-M |
| MDL Number | MFCD00084072 |
| Molecular Formula | C8H15NaO2 |
| Molecular Weight | 167.1859 |
| SMILES | CCCCCCC[13C](=O)[O-].[Na+] |
| UNII | K216HQ0FFU |
| Synonyms | Sodium octanoate-1-13C,
201612-61-5,
UNII-K216HQ0FFU,
K216HQ0FFU,
Sodium caprylate, 1-C-13,
Sodium octanoate C-13, 1-,
Sodium octanoate-1-(sup 13)C,
SCHEMBL1332721,
Octanoic acid-1-13C sodium salt,
MFCD00084072,
J-013079,
Sodium Octanoate 13C,
SODIUMOCTANOATE-1-13C,
CS-BE-00033,
|
| Complexity | 94.1 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 1 |
| Molecular Weight | 167.188g/mol |
| Monoisotopic Mass | 167.1g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 40.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number