Sodium Octanoate

Catalog	DGS1984061
CAS	1984-06-1
Synonyms	Octanoic acid-2,4,6,8-13C4 sodium salt
IUPAC Name	sodium;octanoate
Molecular Weight	166.19
Molecular Formula	C8H15NaO2
Canonical SMILES	CCCCCCCC(=O)[O-].[Na+]
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
InChI Key	BYKRNSHANADUFY-UHFFFAOYSA-M
Melting Point	245 °C (dec.)
Purity	≥99%
Solubility	Soluble in water
Appearance	Powder
Complexity	94.1
EC Number	217-850-5
Exact Mass	166.09697400
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCC(=O)[O-].[Na+]
Monoisotopic Mass	166.09697400
pH	8.0-10.5 (100g/L in H₂O, 20°C)
Rotatable Bond Count	6
Storage Conditions	Room temperature
Topological Polar Surface Area	40.1 Ų