Capryl alcohol-d18

Base Information

• Chemical Name: Capryl alcohol-d18
• CAS No.: 69974-54-5
• Molecular Formula: C₈H₁₈O
• Molecular Weight: 148.087
• European Community (EC) Number: 694-652-9
• DSSTox Substance ID: DTXSID00480823
• Nikkaji Number: J624.466A
• Wikidata: Q82315919
• Mol file: 69974-54-5.mol

Synonyms:Capryl alcohol-d18;69974-54-5;DTXSID00480823;1-Octanol-d18, 98 atom % D;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecadeuterio-8-deuteriooxyoctane

Chemical Property of Capryl alcohol-d18

Chemical Property:

• Melting Point: -15?°C(lit.)
• Boiling Point: 196?°C(lit.)
• Density: 0.940?g/mL?at 25?°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 148.248746620
• Heavy Atom Count: 9
• Complexity: 43.8

Purity/Quality:

1-OCTANOL-D18 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37
• Safety Statements: 26-36/37

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCO
• 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([2H])([2H])O[2H]

Technology Process of Capryl alcohol-d18

There total 2 articles about Capryl alcohol-d18 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: 89.2%

octanoic acid-d16 (54920-49-9) → octanol-d18 (153336-13-1,69974-54-5)

Guidance literature:

With lithium aluminium deuteride; In diethyl ether; for 8h; Heating;

Reference yield:

n-heptyl-d15 cyanide (98195-41-6) → octanol-d18 (153336-13-1,69974-54-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) D₂O, NaOD, 2.) D₂SO₄ / 1.) reflux, 8 h, 2.) 0 deg C, 3 h

2: 89.2 percent / LiAlD₄ / diethyl ether / 8 h / Heating

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

Reference yield: 84.0%

octanol-d18 (153336-13-1,69974-54-5) → [1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-2H17]n-octyl bromide (126840-36-6)

Guidance literature:

With phosphorus; bromine; at 85 - 90 ℃;

upstream raw materials:

octanoic acid-d16

n-heptyl-d15 cyanide

Downstream raw materials:

[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-2H₁₇]n-octyl bromide

Refernces