Caproic acid-2,2-d2

Base Information

• Chemical Name: Caproic acid-2,2-d2
• CAS No.: 55320-65-5
• Molecular Formula: C6H10D2O2
• Molecular Weight: 118.144
• European Community (EC) Number: 693-062-9
• DSSTox Substance ID: DTXSID50481163
• Wikidata: Q82316415
• Mol file: 55320-65-5.mol

Synonyms:Caproic acid-2,2-d2;55320-65-5;2,2-dideuteriohexanoic acid;Hexanoic-2,2-d2 acid;SCHEMBL1332827;DTXSID50481163;Hexanoic acid-2,2-d2, 98 atom % D;D97875

Chemical Property of Caproic acid-2,2-d2

Chemical Property:

• Melting Point: -3 °C(lit.)
• Refractive Index: n20/D 1.416(lit.)
• Boiling Point: 204.6 °C at 760 mmHg
• Flash Point: 90.3 °C
• PSA: 37.30000
• Density: 0.967 g/cm³
• LogP: 1.65130
• Storage Temp.: Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 118.096283113
• Heavy Atom Count: 8
• Complexity: 68.9

Purity/Quality:

99% ^*data from raw suppliers

Hexanoic-2,2-d2Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)O
• Isomeric SMILES: [2H]C([2H])(CCCC)C(=O)O
• Uses: Hexanoic-2,2-d2 Acid (CAS# 55320-65-5) is a useful isotopically labeled research compound.

Technology Process of Caproic acid-2,2-d2

There total 8 articles about Caproic acid-2,2-d2 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: 71.0%

3-(hexanoyl-2,2-d2)oxazolidin-2-one → <2,2-(2)H2>hexanoic acid (55320-65-5)

Guidance literature:

With water; dihydrogen peroxide; lithium hydroxide; In tetrahydrofuran; at 0 ℃; for 0.5h; Inert atmosphere;

DOI:10.1016/j.tet.2021.132211

Reference yield: 58.0%

carbon dioxide (124-38-9,18923-20-1) + [1,1-2H2]-1-bromopentane (77734-75-9,148404-92-6) → <2,2-(2)H2>hexanoic acid (55320-65-5)

Guidance literature:

With magnesium;

Reference yield:

hexanoic acid (142-62-1) → <2,2-(2)H2>hexanoic acid (55320-65-5)

Guidance literature:

With deuteriated sodium hydroxide; In water-d2; at 200 ℃;

DOI:10.1021/ja00258a006

upstream raw materials:

carbon dioxide

[1,1-²H₂]-1-bromopentane

diethyl butylmalonate

hexanoic acid

Downstream raw materials:

hexanedioic acid dimethyl ester

propanoic acid methyl ester

methyl <4,4-(2)H2>octanoate

Refernces

• 1、 Lifshitz, E.,Goldfarb, D.,Vega, S.,Luz, Z.,Zimmermann, H.. "Deuterium and Carbon-13 NMR of the Solid Polymorphism of Benzenehexoyl Hexa-n-hexanoate". . p. 7280 - 7286. Retrieved 2007/10/02.
• 2、 Weiske, Thomas,Schwarz, Helmut. "Pseudo One-Step Cleavage of C-C Bonds in the Decomposition of Ionized Carboxyclic Acids. Radical Like Reactions in Mass Spectrometry". . p. 323 - 347. Retrieved 2007/10/02.