OCTANOIC-D15 ACID

Base Information

• Chemical Name: OCTANOIC-D15 ACID
• CAS No.: 69974-55-6
• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 159.095
• European Community (EC) Number: 687-211-7
• DSSTox Substance ID: DTXSID70515035
• Nikkaji Number: J1.662.239G
• Wikidata: Q82375709
• Mol file: 69974-55-6.mol

Synonyms:OCTANOIC-D15 ACID;OCTANOIC ACID (D15);Octanoic-d15 acid,98 atom % D;caprylic-d15acid

Chemical Property of OCTANOIC-D15 ACID

Chemical Property:

• Melting Point: 16 °C(lit.)
• Refractive Index: n20/D 1.4245(lit.)
• Boiling Point: 237 °C(lit.)
• Flash Point: >230 °F(lit.)
• PSA: 37.30000
• Density: 1.005 g/mL at 25 °C
• LogP: 2.43150
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 159.209180938
• Heavy Atom Count: 10
• Complexity: 89.3

Purity/Quality:

99% ^*data from raw suppliers

Octanoic Acid-D15 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)O
• 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
• Description: Octanoic acid-d15 is intended for use as an internal standard for the quantification of octanoic acid by GC- or LC-MS. Octanoic acid is a medium-chain saturated fatty acid. It has been found in Teleme cheeses made from goat, ovine, or bovine milk. Octanoic acid is active against the bacteria S. mutans, S. gordonii, F. nucleatum, and P. gingivalis (IC80s = <125, <125, 1,403, and 2,294 μM, respectively). Levels of octanoic acid are increased in the plasma of patients with medium-chain acyl-CoA dehydrogenase (MCAD) deficiency, an inborn error of fatty acid metabolism characterized by hypoketotic hypoglycemia, medium-chain dicarboxylic aciduria, and intolerance to fasting.
• Uses: Octanoic acid-D15 is a labelled analogue of Octanoic acid .

Technology Process of OCTANOIC-D15 ACID

There total 3 articles about OCTANOIC-D15 ACID which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

Octanoic acid (124-07-2) → [2H15]-n-octanoic acid (69974-55-6)

Guidance literature:

With hydrogen; water-d2; palladium on activated charcoal; at 110 ℃; for 24h; under 760.051 Torr;

DOI:10.1002/chem.200601615

Reference yield: 74.0%

azelaic acid (123-99-9,26776-28-3) → [2H15]-n-octanoic acid (69974-55-6) + [D14]azelaic acid (119176-67-9)

Guidance literature:

With [D]-sodium hydroxide; 10% Pt/activated carbon; water-d2; at 220 ℃; for 144h; under 17251.7 Torr; Inert atmosphere; Autoclave;

DOI:10.1002/jlcr.3088

Reference yield:

→ [2H15]-n-octanoic acid (69974-55-6)

Guidance literature:

upstream raw materials:

Octanoic acid

azelaic acid

Refernces

• 1、 Darwish, Tamim A.,Luks, Emily,Moraes, Greta,Yepuri, Nageshwar R.,Holden, Peter J.,Jamesa, Michael. "Synthesis of deuterated [D32]oleic acid and its phospholipid derivative [D64]dioleoylsn- glycero-3-phosphocholine". . p. 520 - 529. Retrieved 2014/03/21.