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Octanoate-d3 (sodium)

CAT: 0804-HY-W015339S1-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W015339S1-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Octanoate-d3 (sodium) is the deuterium labeled Octanoate[1].
CAS Number
1219795-01-3
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
99.9
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])CCCCCCC(O[Na])=O
Molecular Formula
C8H12D3NaO2
Molecular Weight
169.21
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Sodium Octanoate-8,8,8-d3
CAS Number1219795-01-3
PubChem CID162343614
IUPAC Namesodium 8,8,8-trideuteriooctanoate
Molecular FormulaC8H15NaO2
Molecular Weight169.21
Topological Polar Surface Area40.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity94
SMILES
[2H]C([2H])([2H])CCCCCCC(=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;
InChIKey
BYKRNSHANADUFY-NIIDSAIPSA-M
Chemical Structure
2D Structure
2D structure of Sodium Octanoate-8,8,8-d3
CAS: 1219795-01-3
CID: 162343614
Formula: C8H15NaO2
MW: 169.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.21
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass169.11580424
Monoisotopic Mass169.11580424
Topological Polar Surface Area40.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity94.1
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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