3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-

Base Information

• Chemical Name: 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-
• CAS No.: 41902-42-5
• Molecular Formula: C13H28O
• Molecular Weight: 200.3608
• Hs Code.: 2905190098
• UNII: 4UH2D93L3U
• DSSTox Substance ID: DTXSID80194673
• Nikkaji Number: J129.445H
• Wikipedia: 2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol
• Wikidata: Q4596744
• Mol file: 41902-42-5.mol

Synonyms:Tri-tert-butylmethanol;41902-42-5;3-(Tert-butyl)-2,2,4,4-tetramethylpentan-3-ol;3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-;3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol;tri-t-butylcarbinol;Tri-tert-butylcarbinol;4UH2D93L3U;2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol;3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-3-pentanol;3-tert-Butyl-2,2,4,4-tetramethyl-3-pentanol;UNII-4UH2D93L3U;SCHEMBL4410894;DTXSID80194673;AC6110;MFCD00204381;SY016702;CS-0452402;FT-0745193;1,1-DI-TERT-BUTYL-2,2-DIMETHYLPROPANOL;3-tert-Butyl-2,2,4,4-tetramethyl-3-pentanol #;A872980;Q4596744;2,2,4,4-TETRAMETHYL-3-TERT-BUTYLPENTAN-3-OL

Chemical Property of 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-

Chemical Property:

• Vapor Pressure: 0.0633mmHg at 25°C
• Boiling Point: 204.4°Cat760mmHg
• Flash Point: 78°C
• PSA: 20.23000
• Density: 0.831g/cm³
• LogP: 3.85580
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 200.214015512
• Heavy Atom Count: 14
• Complexity: 159

Purity/Quality:

97% ^*data from raw suppliers

Tri-tert-butylmethanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(C(C)(C)C)(C(C)(C)C)O

Technology Process of 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-

There total 10 articles about 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl- 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%

tert.-butyl lithium (594-19-4) + Diethyl carbonate (105-58-8,76619-83-5) → tri-tert-butylcarbinol (41902-42-5)

Guidance literature:

In diethyl ether; pentane; a) -40 deg C, 1.5 h, b) -40 to -5 deg C, 4 h;

Reference yield: 52.0%

Di-t-butyl ketone (815-24-7) + tert.-butyl lithium (594-19-4) → tri-tert-butylcarbinol (41902-42-5)

Guidance literature:

DOI:10.1016/0040-4020(81)85010-7

Reference yield:

tertiary butyl chloride (507-20-0) + Methyl pivalate (598-98-1) → tri-tert-butylcarbinol (41902-42-5)

Guidance literature:

With diethyl ether; sodium;

upstream raw materials:

Di-t-butyl ketone

tertiary butyl chloride

tert.-butyl lithium

Methyl pivalate

Downstream raw materials:

(3,3-dimethylbutyl)benzene

2,3,3-Trimethyl-1-phenylbutan

Ce(OC(C(CH₃)3)3)3(OC(O)(C₆H₅))

(((CH₃)3C)3CO)3CeOC₆H₄OCe(OC(C(CH₃)3)3)3

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