Ketcher 06011610082D 1   1.00000     0.00000     0

 11  9  0     0  0            999 V2000
    9.6343   -4.6316    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.0341   -5.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341   -6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -4.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -5.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -3.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626   -5.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031   -6.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  7  6  1  0     0  0
  2  8  1  0     0  0
  8  9  2  0     0  0
  8 10  1  0     0  0
  3 11  1  0     0  0
M  CHG  2   1   1  10  -1
M  END
> <ID>
CHEBI:132100

> <NAME>
sodium octanoate

> <DEFINITION>
An organic sodium salt comprising equal numbers of sodium and octanoate ions.

> <STAR>
3

> <SYNONYM>
Sodium n-octanoate; Sodium caprylate; Octanoic acid, sodium salt; Natrium octanoat; Caprylic acid sodium salt

> <IUPAC_NAME>
sodium octanoate

> <FORMULA>
C8H15NaO2

> <MASS>
166.194

> <MONOISOTOPIC_MASS>
166.09697

> <CHARGE>
0

> <SMILES>
[Na+].C(CCCCCC)C(=O)[O-]

> <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

> <INCHIKEY>
BYKRNSHANADUFY-UHFFFAOYSA-M

> <CAS_REGISTRY_NUMBER>
1984-06-1

> <REAXYS_REGISTRY_NUMBER>
3597723

> <CHEMIDPLUS>
1984-06-1

> <PUBMED_CITATION>
24470225; 26393372; 26617041; 27126474

$$$$