1-Butan-d9-ol

Base Information

• Chemical Name: 1-Butan-d9-ol
• CAS No.: 25493-17-8
• Molecular Formula: C4HD9O
• Molecular Weight: 83.18
• European Community (EC) Number: 694-065-8
• DSSTox Substance ID: DTXSID20708652
• Nikkaji Number: J2.013.070I
• Wikidata: Q82643108
• Mol file: 25493-17-8.mol

Synonyms:1-Butan-d9-ol;25493-17-8;n-Butyl-d9 Alcohol;1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol;(~2~H_9_)Butan-1-ol;d9-butanol;Butan-d9-1-ol;(?H?)butan-1-ol;DTXSID20708652;1-Butan-d9-ol, 98 atom % D;CS-T-49974;D98241;A935339;J-016019

Chemical Property of 1-Butan-d9-ol

Chemical Property:

• Melting Point: -90 °C
• Boiling Point: 117.697 °C at 760 mmHg
• Flash Point: 35 °C
• PSA: 20.23000
• Density: 0.903 g/cm³
• LogP: 0.77880
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 83.129655652
• Heavy Atom Count: 5
• Complexity: 13.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Butan-d9-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-22-37/38-41-67
• Safety Statements: 13-26-37/39-46-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCO
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
• Uses: 1-Butan-d9-ol is the labeled form of 1-Butanol, which is used for the production of dimethylfuran for liquid fuels.

Technology Process of 1-Butan-d9-ol

There total 2 articles about 1-Butan-d9-ol 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:

C5H3(2)H7O2 → <1,1,2,2,3,3,4,4,4-D9>Butanol (25493-17-8,118104-91-9,64118-16-7)

Guidance literature:

With lithium aluminium deuteride; In diethyl ether; Yield given;

Reference yield:

→ <1,1,2,2,3,3,4,4,4-D9>Butanol (25493-17-8,118104-91-9,64118-16-7)

Guidance literature:

2,2,3,3,4,4,4-Heptadeuterio-buttersaeure, LiAlD4 (W.);

Reference yield: 56.4%

<1,1,2,2,3,3,4,4,4-D9>Butanol (25493-17-8,118104-91-9,64118-16-7) → n-butyl-2H9 bromide (98195-36-9,1219805-80-7)

Guidance literature:

With sulfuric acid; hydrogen bromide; for 3h; Inert atmosphere; Reflux;

DOI:10.1002/jlcr.3498

Downstream raw materials:

C₁₂H₉⁽²⁾H₇O

C₁₂H₉⁽²⁾H₇O

n-butyl-²H₉ bromide

Refernces