Hexanoic-d11 acid

Base Information

• Chemical Name: Hexanoic-d11 acid
• CAS No.: 95348-44-0
• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 127.073
• European Community (EC) Number: 693-122-4
• DSSTox Substance ID: DTXSID20583729
• Nikkaji Number: J719.996A
• Wikidata: Q82475332
• Mol file: 95348-44-0.mol

Synonyms:Hexanoic-d11 acid;95348-44-0;hexanoic acid-d11;Caproic acid-d11,OH;Hexanoyl glycine-d11;2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoic acid;(~2~H_11_)Hexanoic acid;SCHEMBL21962884;HY-N4078S;DTXSID20583729;Hexanoic-d11 acid, 98 atom % D;AS-84949;CS-0202843;D98256

Chemical Property of Hexanoic-d11 acid

Chemical Property:

• Melting Point: -3 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Boiling Point: 202-203 °C(lit.)
• Flash Point: 220 °F
• PSA: 37.30000
• Density: 1.015 g/mL at 25 °C
• LogP: 1.65130
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 127.152773827
• Heavy Atom Count: 8
• Complexity: 68.9

Purity/Quality:

99% ^*data from raw suppliers

Hexanoic-d11 acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,T
• Statements: 20/21/22-34-23/24-22
• 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])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O

Technology Process of Hexanoic-d11 acid

There total 1 articles about Hexanoic-d11 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: 75.0%

hexanoic acid (142-62-1) → 6,6,6,5,5,4,4,3,3,2,2-d11-hexanoic acid (95348-44-0)

Guidance literature:

With [D]-sodium hydroxide; 10% Pt/activated carbon; water-d2; at 220 ℃; for 144h;

DOI:10.1016/j.tetlet.2013.03.031

Reference yield: 97.0%

6,6,6,5,5,4,4,3,3,2,2-d11-hexanoic acid (95348-44-0) → hexan-2,2,3,3,4,4,5,5,6,6,6-2H11-1-ol (2159-18-4)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 2h; Reflux; Inert atmosphere;

DOI:10.1039/d1cc02475b

Reference yield:

6,6,6,5,5,4,4,3,3,2,2-d11-hexanoic acid (95348-44-0) → 1-(3-(pentyl-2H11)oxiran-2-yl)-2-(triphenyl-λ5-phosphanylidene)ethan-1-one

Guidance literature:

Multi-step reaction with 3 steps

1: lithium aluminium tetrahydride / diethyl ether / 2 h / Reflux; Inert atmosphere

2: pyridinium chlorochromate / dichloromethane / 3 h / 20 °C / Inert atmosphere

3: sodium hydride / acetonitrile / 3 h / -30 - 20 °C / Inert atmosphere

With lithium aluminium tetrahydride; sodium hydride; pyridinium chlorochromate; In diethyl ether; dichloromethane; acetonitrile; 3: |Johnson-Corey-Chaykovsky Reaction;

DOI:10.1039/d1cc02475b

upstream raw materials:

hexanoic acid

Downstream raw materials:

n-Hexanol-d13

N,N’,N’’,N’’’-((6,6,6,5,5,4,4,3,3,2,2,1,1-d₁₃)-tetrahexyl)benzene-1,2,4,5-tetracarboxamide

hexan-2,2,3,3,4,4,5,5,6,6,6-²H₁₁-1-ol

Refernces

• 1、 Sasanuma, Yuji,Ono, Tetsushi,Kuroda, Yoshihiko,Miyazaki, Emi,Hikino, Ken,Arou, Jun,Nakata, Kohji,Inaba, Hideaki,Tozaki, Ken-Ichi,Hayashi, Hideko,Yamaguchi, Kentaro. "Structure-property correlations in model compounds of oligomer liquid crystals". . p. 13163 - 13176. Retrieved 2007/10/03.