Heptanoic-d13 acid

Base Information

• Chemical Name: Heptanoic-d13 acid
• CAS No.: 130348-93-5
• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 143.084
• European Community (EC) Number: 802-834-8
• Mol file: 130348-93-5.mol

Synonyms:Heptanoic-d13 acid;130348-93-5;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoic acid;D99693;A935601;Heptanoic-d13 acid, 98 atom % D, 99% (CP)

Chemical Property of Heptanoic-d13 acid

Chemical Property:

• PSA: 37.30000
• LogP: 2.04140
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 143.180977382
• Heavy Atom Count: 9
• Complexity: 79

Purity/Quality:

99% ^*data from raw suppliers

HeptanoicAcid(D13,98%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O

Technology Process of Heptanoic-d13 acid

There total 8 articles about Heptanoic-d13 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: 100.0%

2,2-dimethyl-n-valeric acid (1185-39-3) → <2H13>heptanoic acid (156779-04-3,130348-93-5,352431-36-8)

Guidance literature:

2,2-dimethyl-n-valeric acid; With 10% Pt/activated carbon; water-d2; In isopropyl alcohol; at 120 ℃; for 24h;

With water; sodium hydroxide; at 70 ℃; for 24h; Solvent;

DOI:10.1002/adsc.201600363

Reference yield:

pentanoic acid-d10 (158778-84-8) → C7(2)H14O2 (158778-83-7,130348-93-5,352431-36-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 86.5 percent / LiAlD₄ / diethyl ether / 8 h / Heating

2: 83.7 percent / red phosphorous, Br₂ / 85 - 90 °C

3: 1.) EtONa / 1.) EtOH, 50 deg C, 1 h, 2.) EtOH, 30 deg C, 6 h

4: 1.) D₂O, NaOD, 2.) D₂SO₄ / 1.) reflux, 6 h, 2.) reflux, 4.5 h

With phosphorus; lithium aluminium deuteride; deuteriated sodium hydroxide; bromine; water-d2; sodium ethanolate; sulfuric acid-d2; In diethyl ether;

Reference yield:

diethyl propyl-d7-malonate (158778-81-5) → C7(2)H14O2 (158778-83-7,130348-93-5,352431-36-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 1.) D₂O, NaOD, 2.) D₂SO₄ / 1.) reflux, 6 h, 2.) reflux, 4.5 h

2: 86.5 percent / LiAlD₄ / diethyl ether / 8 h / Heating

3: 83.7 percent / red phosphorous, Br₂ / 85 - 90 °C

4: 1.) EtONa / 1.) EtOH, 50 deg C, 1 h, 2.) EtOH, 30 deg C, 6 h

5: 1.) D₂O, NaOD, 2.) D₂SO₄ / 1.) reflux, 6 h, 2.) reflux, 4.5 h

With phosphorus; lithium aluminium deuteride; deuteriated sodium hydroxide; bromine; water-d2; sodium ethanolate; sulfuric acid-d2; In diethyl ether;

upstream raw materials:

diethyl pentyl-d11-malonate

<(2)H11>Pentyl bromide

1-pentanol-d12

pentanoic acid-d10

Downstream raw materials:

n-heptyl-d₁₅-bromide

heptanol-d16

Refernces

• 1、 Yamada, Tsuyoshi,Park, Kwihwan,Yasukawa, Naoki,Morita, Kosuke,Monguchi, Yasunari,Sawama, Yoshinari,Sajiki, Hironao. "Mild and Direct Multiple Deuterium-Labeling of Saturated Fatty Acids". supporting information. p. 3277 - 3282. Retrieved 2016/10/21.