Sodium octanoate-d15

Catalog	DGS56408903
CAS	56408-90-3
Structure
Synonyms	Sodium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoate
IUPAC Name	sodium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecadeuteriooctanoate
Molecular Weight	181.29
Molecular Formula	C8D15NaO2
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/i1D3,2D2,3D2,4D2,5D2,6D2,7D2;
InChI Key	BYKRNSHANADUFY-QBMKXHHWSA-M
Purity	98 atom % D
Complexity	94.1
Exact Mass	181.19112519
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isomeric SMILES	[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)[O-].[Na+]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	181.19112519
Rotatable Bond Count	6
Stability	Stable if stored under recommended conditions. After three years, the compound should be re-analyzed for chemical purity before use.
Storage Conditions	Room temperature
Topological Polar Surface Area	40.1 Ų
Unlabeled CAS	1984-06-1