Butan-1-(2H)ol

Base Information

• Chemical Name: Butan-1-(2H)ol
• CAS No.: 4712-38-3
• Molecular Formula: C4H9DO
• Molecular Weight: 75.1149
• Hs Code.: 2845901000
• European Community (EC) Number: 225-201-2
• DSSTox Substance ID: DTXSID40197044
• Nikkaji Number: J208.061C
• Wikidata: Q83070019
• Mol file: 4712-38-3.mol

Synonyms:Butanol-d1;4712-38-3;1-deuteriooxybutane;Butan-1-(2H)ol;1-Butanol-d;1-Butanol-OD;EINECS 225-201-2;Butan-1-[2H]ol;1-Butan(ol-d);1-Butanol-d1;n-Butyl Alcohol-OD;butan-1-(?H)ol;Monodeuterobutyl Alcohol;DTXSID40197044;MFCD00002965;1-Butyl alcohol-OD, 98 atom % D;B0825;D98922

Chemical Property of Butan-1-(2H)ol

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 8.52mmHg at 25°C
• Melting Point: -89.5oC
• Refractive Index: n20/D 1.3975(lit.)
• Boiling Point: 117.697 °C at 760 mmHg
• Flash Point: 35 °C
• PSA: 20.23000
• Density: 0.805 g/cm³
• LogP: 0.77880
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Acetone, Chloroform
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 75.079441684
• Heavy Atom Count: 5
• Complexity: 13.1

Purity/Quality:

98%min ^*data from raw suppliers

1-Butanol-d ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCO
• Isomeric SMILES: [2H]OCCCC
• Uses: BUTANOL-D1 is used for the production of dimethylfuran for liquid fuels.

Technology Process of Butan-1-(2H)ol

There total 7 articles about Butan-1-(2H)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: 99.0%

butyloxy(diphenyl)-λ6-sulfanenitrile (143885-04-5) → butan-1-[2H]ol (4712-38-3) + S,S-diphenylsulphoximine (22731-83-5)

Guidance literature:

With [D₃]acetonitrile; water-d2; In phosphate buffer; at 20 ℃; for 0.75h; pH=6.1; Further Variations:; pH-values; Reagents; Solvents; Temperatures; Kinetics; Thermodynamic data; Product distribution;

DOI:10.1246/bcsj.73.957

Reference yield:

butan-1-ol (71-36-3) → butan-1-[2H]ol (4712-38-3)

Guidance literature:

With deuterium containing hydrogen; nickel; at 25 ℃;

DOI:10.1111/j.1365-2621.2002.tb08744.x

Reference yield:

boric acid tributyl ester (688-74-4) → butan-1-[2H]ol (4712-38-3)

Guidance literature:

With water-d2;

DOI:10.1021/ja01263a044

upstream raw materials:

boric acid tributyl ester

butan-1-ol

butyloxy(diphenyl)-λ⁶-sulfanenitrile

butyl butyrate

Downstream raw materials:

benzoic acid, butyl ester

butyl-3,4,6-tri-O-benzyl-2-deoxy-2R-deuterium-α-D-lyxo-hexopyranoside

2-(N,N,N-trimethylamino)ethanesulfonate

butyl 2-hydroxyethanesulfonate

Refernces

• 1、 Yoshizaki, Tamotsu,Watanabe, Haruyuki,Nakagawa, Toshio. "Butanolysis of B-tris(phenylethynyl)borazine in 1-butanol-dioxane mixed solvent". . p. 1304 - 1306. Retrieved 1968.
• 2、 Ju, In Bum,Jeon, Wonjin,Park, Myung-June,Suh, Young-Woong,Suh, Dong Jin,Lee, Chang-Ha. "Kinetic studies of vapor-phase hydrogenolysis of butyl butyrate to butanol over Cu/ZnO/Al2O3 catalyst". experimental part. p. 100 - 106. Retrieved 2011/06/17.