Isobutanol

Base Information

• Chemical Name: Isobutanol
• CAS No.: 78-83-1
• Molecular Formula: C4H10O
• Molecular Weight: 74.1228
• Hs Code.: 2905141000
• European Community (EC) Number: 201-148-0
• ICSC Number: 0113
• NSC Number: 5708
• UN Number: 1212
• UNII: 56F9Z98TEM
• DSSTox Substance ID: DTXSID0021759
• Nikkaji Number: J2.831B
• Wikipedia: Isobutanol
• Wikidata: Q151797
• RXCUI: 1363048
• Metabolomics Workbench ID: 3190
• ChEMBL ID: CHEMBL269630
• Mol file: 78-83-1.mol

Synonyms:2-methyl-1-propanol;isobutanol;isobutyl alcohol;isobutyl alcohol, aluminum salt;isobutyl alcohol, sodium salt;isobutyl alcohol, titanium (+4) salt

Chemical Property of Isobutanol

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 1.2 kPa (@ 20°C)
• Melting Point: -108 °C
• Refractive Index: n20/D 1.396(lit.)
• Boiling Point: 105.039 °C at 760 mmHg
• Flash Point: 27.778 °C
• PSA: 20.23000
• Density: 0.802 g/cm³
• LogP: 0.63470
• Water Solubility.: 95 g/L (20℃)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 74.073164938
• Heavy Atom Count: 5
• Complexity: 17.6
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R10:; 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: CC(C)CO
• 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. The substance is irritating to the skin. 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 Isobutanol

There total 311 articles about Isobutanol 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: 28.5%

carbon dioxide (124-38-9,18923-20-1) + carbon monoxide (201230-82-2) → methanol (67-56-1) + propan-1-ol (71-23-8) + propylene glycol (57-55-6,63625-56-9) + 1,4-Pentanediol (626-95-9) + 1 ,5-pentanediol (111-29-5) + Butane-1,4-diol (110-63-4) + diethyl ether (60-29-7,927820-24-4) + methane (34557-54-5,27936-85-2) + ethanol (64-17-5) + (+/-)-2-pentanol (6032-29-7,13403-73-1) + 1.3-butanediol (18826-95-4,107-88-0) + 1,2-pentanediol (5343-92-0) + ethane (74-84-0) + propane (74-98-6) + Dimethyl ether (115-10-6,157621-61-9) + ethyl methyl ether (540-67-0) + 2-methyl-propan-1-ol (78-83-1) + 2-pentanol (584-02-1) + pentan-1-ol (71-41-0) + 1,3-pentanediol (3174-67-2) + acetic acid methyl ester (79-20-9) + isopropyl alcohol (67-63-0,8013-70-5) + iso-butanol (78-92-2,15892-23-6) + tert-butyl alcohol (75-65-0) + butan-1-ol (71-36-3) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With hydrogen; Cu/Co/Al; at 260 - 320 ℃; under 45004.5 - 75007.5 Torr; Conversion of starting material;

Reference yield: 28.5%

carbon dioxide (124-38-9,18923-20-1) + carbon monoxide (201230-82-2) → methanol (67-56-1) + propan-1-ol (71-23-8) + propylene glycol (57-55-6,63625-56-9) + 1,4-Pentanediol (626-95-9) + 1 ,5-pentanediol (111-29-5) + Butane-1,4-diol (110-63-4) + diethyl ether (60-29-7,927820-24-4) + ethanol (64-17-5) + (+/-)-2-pentanol (6032-29-7,13403-73-1) + 1.3-butanediol (18826-95-4,107-88-0) + 1,2-pentanediol (5343-92-0) + Dimethyl ether (115-10-6,157621-61-9) + ethyl methyl ether (540-67-0) + 2-methyl-propan-1-ol (78-83-1) + 2-pentanol (584-02-1) + pentan-1-ol (71-41-0) + 1,3-pentanediol (3174-67-2) + acetic acid methyl ester (79-20-9) + isopropyl alcohol (67-63-0,8013-70-5) + iso-butanol (78-92-2,15892-23-6) + tert-butyl alcohol (75-65-0) + butan-1-ol (71-36-3) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With hydrogen; Zn/Cr/K; at 350 - 420 ℃; under 75007.5 - 135014 Torr; Conversion of starting material;

Reference yield: 22.0%

carbon monoxide (201230-82-2) + isopropyl alcohol (67-63-0,8013-70-5) → i-Amyl alcohol (123-51-3) + 2-methyl-propan-1-ol (78-83-1) + di-isopropyl ether (108-20-3) + 1-isopropoxy-2-methyl-propane (78448-33-6)

Guidance literature:

With hydrogen; Cobalt rhodium; iodine; at 200 ℃; for 2h; under 315025 Torr; Product distribution; other promoter, other pressure;

DOI:10.1016/0022-328X(88)80121-9

upstream raw materials:

methanol

propan-1-ol

ethanol

2-Isobutoxy-3,4-dihydro-2H-pyran

Downstream raw materials:

1,4-diisobutoxy-butane

diisobutyl phenylborate

isobutyl acetoacetate

4-Oxopentansaeure-isobutylester

Refernces

• 1、 Seto, Yasuo,Kataoka, Mieko,Tsuge, Kouichiro,Takaesu, Hajime. "Pitfalls in the toxicological analysis of an isobutyl nitrite-adulterated coffee drink". . p. 5187 - 5192. Retrieved 2000.
• 2、 -. "Chromium-Catalyzed Production of Diols From Olefins". Paragraph 0111. . Retrieved 2021/03/19.
• 3、 Phearman, Alexander S.,Moore, Jewelianna M.,Bhagwandin, Dayanni D.,Goldberg, Jonathan M.,Heinekey, D. Michael,Goldberg, Karen I.. "(Hexamethylbenzene)Ru catalysts for the Aldehyde-Water Shift reaction". supporting information. p. 1609 - 1615. Retrieved 2021/03/09.