1-Butanol

Base Information

• Chemical Name: 1-Butanol
• CAS No.: 71-36-3
• Deprecated CAS: 107569-51-7,220713-25-7,42031-19-6,1154866-91-7,220713-25-7,42031-19-6
• Molecular Formula: C4H10O
• Molecular Weight: 74.1228
• Hs Code.: 2905130000
• European Community (EC) Number: 200-751-6,685-796-3
• ICSC Number: 0111
• NSC Number: 62782
• UN Number: 1120
• UNII: 8PJ61P6TS3
• DSSTox Substance ID: DTXSID1021740
• Nikkaji Number: J2.374D
• Wikipedia: 1-Butanol,Butan-1-ol,Butyl alcohol
• Wikidata: Q16391,Q83042676
• NCI Thesaurus Code: C76700
• RXCUI: 1310579
• Metabolomics Workbench ID: 3199
• ChEMBL ID: CHEMBL14245
• Mol file: 71-36-3.mol

Synonyms:1 Butanol;1-Butanol;Alcohol, Butyl;Alcohol, n-Butyl;Butyl Alcohol;n Butanol;n Butyl Alcohol;n-Butanol;n-Butyl Alcohol

Chemical Property of 1-Butanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Melting Point: -89 °C
• Refractive Index: n20/D 1.399(lit.)
• Boiling Point: 117.697 °C at 760 mmHg
• PKA: 15.24±0.10(Predicted)
• Flash Point: 35 °C
• PSA: 20.23000
• Density: 0.805 g/cm³
• LogP: 0.77880
• Water Solubility.: 80 g/L (20℃)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 74.073164938
• Heavy Atom Count: 5
• Complexity: 13.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99.0% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn, T, F
• Hazard Codes: Xn:Harmful
• Statements: R10:; R22:; R37/38:; R41:; R67:
• Safety Statements: S13:; S26:; S37/39:; S46:; S7/9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCCO
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is severely irritating to the eyes. Exposure far above the OEL could cause lowering of consciousness. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of 1-Butanol

There total 1166 articles about 1-Butanol 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: 98.0%

dimethyl cis-but-2-ene-1,4-dioate (624-48-6) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + 2-methoxytetrahydrofuran (13436-45-8) + 4-butanolide (96-48-0) + propan-1-ol (71-23-8) + 2-(4'-hydroxybutoxy)-tetrahydrofuran (64001-06-5) + Butane-1,4-diol (110-63-4) + butan-1-ol (71-36-3)

Guidance literature:

With hydrogen; copper catalyst, T 4489, Sud-Chemie AG, Munich; at 150 - 280 ℃; under 187519 Torr; Neat liquid(s) and gas(es)/vapour(s);

Reference yield: 89.0%

benzoic acid, butyl ester (136-60-7) → benzyl alcohol (100-51-6,185532-71-2) + butan-1-ol (71-36-3)

Guidance literature:

With C₁₈H₂₈Br₂N₄Ru; potassium tert-butylate; hydrogen; In 1,4-dioxane; at 105 ℃; for 8h; under 22502.3 Torr;

DOI:10.1016/j.ica.2018.10.017

Reference yield: 79.1%

dimethyl cis-but-2-ene-1,4-dioate (624-48-6) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + 2-methoxytetrahydrofuran (13436-45-8) + 4-butanolide (96-48-0) + propan-1-ol (71-23-8) + 1-methoxy-1,4-butanediol + 2-(4'-hydroxybutoxy)-tetrahydrofuran (64001-06-5) + 4-hydroxy-butanoic acid 4-hydroxybutyl ester + Butane-1,4-diol (110-63-4) + 4-hydroxybutyraldehyde (25714-71-0) + methyl 4-hydroxybutanoate (925-57-5) + butan-1-ol (71-36-3)

Guidance literature:

With hydrogen; at 190 ℃; under 46504.7 Torr; Gas phase;

upstream raw materials:

oxirane

diethyl ether

ethylmagnesium bromide

diethylmagnesium

Downstream raw materials:

β-butoxy-isobutyl alcohol

(butoxymethyl)piperidine

1-butyl-piperidine

2-n-butoxytetrahydrofuran

Refernces

• 1、 D?rfelt, Christoph,Hammerton, Michelle,Martin, David,Wellmann, Alexander,Aletsee, Clara C.,Tromp, Moniek,K?hler, Klaus. "Manganese containing copper aluminate catalysts: Genesis of structures and active sites for hydrogenation of aldehydes". . p. 80 - 90. Retrieved 2021.
• 2、 Beier, Andy,Damborsky, Jiri,Prokop, Zbynek. "Transhalogenation Catalysed by Haloalkane Dehalogenases Engineered to Stop Natural Pathway at Intermediate". . p. 2438 - 2442. Retrieved 2019.
• 3、 Birky, Theodore W.,Kozlowski, Joseph T.,Davis, Robert J.. "Isotopic transient analysis of the ethanol coupling reaction over magnesia". . p. 130 - 137. Retrieved 2013.
• 4、 Quesada, Jorge,Faba, Laura,Díaz, Eva,Ordó?ez, Salvador. "Tuning the selectivities of Mg-Al mixed oxides for ethanol upgrading reactions through the presence of transition metals". . p. 167 - 174. Retrieved 2018.
• 5、 Garifzyanov,Shurygin,Cherkasov,Ivshin,Kataeva. "Synthesis, acid–base and complexing properties of tripotassium tributyl [nitrilotris(methylene)]tris(phosphonate)". . . Retrieved 2016.
• 6、 Vandekerkhove, Annelies,Negahdar, Leila,Glas, Daan,Stassen, Ivo,Matveev, Serguei,Meeldijk, Johannes D.,Meirer, Florian,De Vos, Dirk E.,Weckhuysen, Bert M.. "Synthesis and Characterization of Ru-Loaded Anodized Aluminum Oxide for Hydrogenation Catalysis". . . Retrieved 2019.
• 7、 Arnett,Anderson. "". . p. 1542. Retrieved 1963.
• 8、 Wada,Matsuda. "". . p. 197,198. Retrieved 1974.
• 9、 Hanspal, Sabra,Young, Zachary D.,Prillaman, J. Tyler,Davis, Robert J.. "Influence of surface acid and base sites on the Guerbet coupling of ethanol to butanol over metal phosphate catalysts". . p. 182 - 190. Retrieved 2017.
• 10、 Adams et al.. "". . p. 902,906. Retrieved 1968.