Capric acid-1-13C

Base Information

• Chemical Name: Capric acid-1-13C
• CAS No.: 84600-66-8
• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 173.257
• European Community (EC) Number: 693-111-4
• DSSTox Substance ID: DTXSID50480550
• Wikidata: Q82315393
• Mol file: 84600-66-8.mol

Synonyms:Capric acid-1-13C;84600-66-8;Decanoic acid-1-13C;(113C)decanoic acid;(1??C)decanoic acid;(1-13C)DECANOIC ACID;DTXSID50480550;PS-16109;Decanoic acid-1-13C, 99 atom % 13C;D78974

Chemical Property of Capric acid-1-13C

Chemical Property:

• Melting Point: 30-32 °C
• Refractive Index: 1.443
• Boiling Point: 268-270 °C(lit.)
• Flash Point: 110℃
• PSA: 37.30000
• Density: 0.915 g/cm³
• LogP: 3.21170
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 173.149684712
• Heavy Atom Count: 12
• Complexity: 110

Purity/Quality:

99.90% ^*data from raw suppliers

Decanoic acid-1-13C 99 atom % ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCC(=O)O
• Isomeric SMILES: CCCCCCCCC[13C](=O)O
• Uses: Decanoic Acid-1-13C (CAS# 84600-66-8) is a useful isotopically labeled research compound.

Technology Process of Capric acid-1-13C

There total 2 articles about Capric acid-1-13C 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: 91.9%

[1-13C1]-decanenitrile (1975-78-6) → n-decanoic acid-1-13C (84600-66-8)

Guidance literature:

With sulfuric acid; water; acetic acid; for 22h; Heating;

Reference yield:

non-1-ene (124-11-8) + [13C]Carbon monoxide (1641-69-6) → n-decanoic acid-1-13C (84600-66-8)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1039/c39820001273

Reference yield:

n-decanoic acid-1-13C (84600-66-8) → C18(13)CH29NO2

Guidance literature:

Multi-step reaction with 2 steps

1.1: magnesium chloride / tetrahydrofuran / 4 h / 50 °C / Inert atmosphere

1.2: 20 °C / Inert atmosphere

2.1: toluene-4-sulfonic acid / hexane / Molecular sieve; Reflux

With toluene-4-sulfonic acid; magnesium chloride; In tetrahydrofuran; hexane;

DOI:10.1039/d0cc02498h

upstream raw materials:

non-1-ene

[13C]Carbon monoxide

[1-¹³C₁]-decanenitrile

Refernces

• 1、 Kabalka, George W.,Delgado, Mark C.,Sastry, Usha,Sastry, Kunda A. R.. "Synthesis of Carbon-13 Labelled Carboxylic Acids via Organoborane Reactions". . p. 1273 - 1274. Retrieved 2007/10/02.