tert-Butanol

Base Information

• Chemical Name: tert-Butanol
• CAS No.: 75-65-0
• Molecular Formula: C4H10O
• Molecular Weight: 74.1228
• Hs Code.: H3)3COH MOL WT. 74.12
• European Community (EC) Number: 200-889-7
• ICSC Number: 0114
• UN Number: 1120
• UNII: MD83SFE959
• DSSTox Substance ID: DTXSID8020204
• Nikkaji Number: J1.459A
• Wikipedia: Tert-Butyl_alcohol,t-butyl alcohol
• Wikidata: Q285790,Q83056361
• NCI Thesaurus Code: C80660
• RXCUI: 1363061
• Metabolomics Workbench ID: 44886
• ChEMBL ID: CHEMBL16502
• Mol file: 75-65-0.mol

Synonyms:Alcohol, tert-Butyl;Alcohol, tertiary-Butyl;t Butanol;t-Butanol;tert Butanol;tert Butyl Alcohol;tert-Butanol;tert-Butyl Alcohol;tertiary Butyl Alcohol;tertiary-Butyl Alcohol

Chemical Property of tert-Butanol

Chemical Property:

• Appearance/Colour: clear colourless liquid after melting
• Melting Point: 23-26 °C(lit.)
• Refractive Index: n20/D 1.399(lit.)
• Boiling Point: 84.603 °C at 760 mmHg
• Flash Point: 11.667 °C
• PSA: 20.23000
• Density: 0.805 g/cm³
• LogP: 0.77720
• Water Solubility.: soluble
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 74.073164938
• Heavy Atom Count: 5
• Complexity: 25.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn, F, T
• Hazard Codes: F:Flammable;;
• Statements: R11:; R20:
• Safety Statements: S16:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(C)(C)O
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes. The substance may cause effects on the central nervous system. Exposure far above the OEL could cause lowering of consciousness.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis.

Technology Process of tert-Butanol

There total 938 articles about tert-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: 90.0%

cyclohexane (110-82-7,25012-93-5) + percarbonate de O,O-t-butyle et O-vinyle (85684-59-9) → 3-oxobutyraldehyde (625-34-3) + cyclohexylacetaldehyde (5664-21-1) + acetone (67-64-1) + tert-butyl alcohol (75-65-0)

Guidance literature:

at 140 ℃; for 3.5h; sealed tube;

Reference yield: 84.0%

<β-(tert-butyldioxy)phenethyl>chloromercury (28531-39-7) → 1-Phenylethanol (98-85-1,13323-81-4) + (2-oxo-2-phenylethyl)mercury chloride (28531-58-0) + 1,1'-(1,2-ethanediyl)bisbenzene (103-29-7) + acetophenone (98-86-2) + acetone (67-64-1) + tert-butyl alcohol (75-65-0)

Guidance literature:

In toluene; at 90 - 140 ℃; Kinetics; Rate constant; nonane as solvent was used as well. Influence of azobisisobutyronitrile and ionol was tested;

Reference yield: 78.8%

1,1-dimethylethyl-1-phenylethyl peroxide (28047-94-1) → 1-Phenylethanol (98-85-1,13323-81-4) + benzaldehyde (100-52-7) + acetophenone (98-86-2) + acetone (67-64-1) + tert-butyl alcohol (75-65-0)

Guidance literature:

In chlorobenzene; at 129.2 ℃; Product distribution; Rate constant; also with styrene, dimethylaniline, and 2,6-di-tert-butyl-p-cresol (radical traps);

DOI:10.1021/jo00144a022

upstream raw materials:

diazomethane

isopropyl alcohol

methanol

tertiary butyl chloride

Downstream raw materials:

3-(tert-butoxy)propan-1-ol

benzaldehyde

benzophenone

hexyl-methyl-ketone

Refernces

• 1、 Arulsamy, Navamoney,Bohle, D. Scott,Imonigie, Jerome A.,Sagan, Elizabeth S.. "Correlation of the product E/Z framework geometry and O/O vs O/N regioselectivity in the dialkylation of hyponitrite". . p. 5539 - 5549. Retrieved 2000.
• 2、 Lucarini, Marco,Pedulli, Gian Franco,Valgimigli, Luca. "Homolytic reactivity of ligated boranes toward alkyl, alkoxyl, and peroxyl radicals". . p. 1161 - 1164. Retrieved 1996.
• 3、 Acharya, Sridhara,Neogi, Gautam,Panda, Rama Krushna,Ramaswamy, Dorai. "Kinetics of Oxidation of Hydrazine and of t-Butylhydrazine using Tris(dimethylglyoximato)nickelate(IV) in the Presence of Added Cu(2+) (aq)". . p. 1477 - 1484. Retrieved 1984.
• 4、 Winkler,Hearne. "". . p. 655. Retrieved 1961.
• 5、 Pay, Nicholas G. M.,Symons, Martyn C. R.. "Possible Role of Non-hydrogen-bonded Units in the Chemistry of Liquid Water". . p. 2417 - 2422. Retrieved 1993.
• 6、 Yi, Hong,Zhang, Guanghui,Xin, Jie,Deng, Yi,Miller, Jeffrey T.,Kropf, Arthur J.,Bunel, Emilio E.,Qi, Xiaotian,Lan, Yu,Lee, Jyh-Fu,Lei, Aiwen. "Homolytic cleavage of the O-Cu(II) bond: XAFS and EPR spectroscopy evidence for one electron reduction of Cu(II) to Cu(i)". . p. 6914 - 6917. Retrieved 2016.
• 7、 Bradley, Donald C.,Chudzynska, Halina,Hursthouse, Michael B.,Motevalli, Majid. "". . p. 1049 - 1060. Retrieved 1991.
• 8、 Walling,Padwa. "". . p. 2845. Retrieved 1962.
• 9、 Xu, Xueping,Friend, C. M.. "Partial Oxidation of Olefins: Conversion of Isobutene to tert-Butyl Alcohol on Oxygen-Covered Rh(111)". . p. 10753 - 10759. Retrieved 1991.
• 10、 Adams, Paul A.,Sheppard, John G.. "Effect of Temperature on the Specific Heat of Activation for the Solvolysis of Tert-butyl Chloride and Tert-pentyl Chloride in Water". . p. 2114 - 2123. Retrieved 1980.