2,2,4-Trimethyl-3-pentanol

Base Information

• Chemical Name: 2,2,4-Trimethyl-3-pentanol
• CAS No.: 5162-48-1
• Molecular Formula: C8H18O
• Molecular Weight: 130.23
• Hs Code.: 2905199090
• European Community (EC) Number: 225-939-5
• DSSTox Substance ID: DTXSID60871117
• Nikkaji Number: J297.919E
• Wikidata: Q106956361
• Mol file: 5162-48-1.mol

Synonyms:2,2,4-Trimethyl-3-pentanol;2,2,4-Trimethylpentan-3-ol;5162-48-1;3-Pentanol, 2,2,4-trimethyl-;EINECS 225-939-5;SCHEMBL2744382;DTXSID60871117;AKOS010015255;A829233;2,2,4-trimethylpentan-3-ol;1-Benzoylpiperidine-4-carboxylic acid

Chemical Property of 2,2,4-Trimethyl-3-pentanol

Chemical Property:

• Vapor Pressure: 4.28E-06mmHg at 25°C
• Melting Point: -11.3°C
• Refractive Index: 1.4270
• Boiling Point: 150.4°Cat760mmHg
• PKA: 15.17±0.20(Predicted)
• Flash Point: 50°C
• PSA: 20.23000
• Density: 0.819g/cm³
• LogP: 2.04940
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 79.1

Purity/Quality:

99% ^*data from raw suppliers

2,2,4-Trimethyl-3-pentanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C(C(C)(C)C)O
• Uses: 2,2,4-Trimethyl-3-pentanol was identified in Barringtonia acutangula leaves and bark extracts.

Technology Process of 2,2,4-Trimethyl-3-pentanol

There total 34 articles about 2,2,4-Trimethyl-3-pentanol 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: 71.0%

tert.-butyl lithium (594-19-4) + isobutyraldehyde (78-84-2) → 2,2,4-trimethyl-3-pentanol (5162-48-1)

Guidance literature:

In diethyl ether; pentane; at -10 - 20 ℃; for 0.333333h;

DOI:10.1021/jo00246a032

Reference yield: 61.0%

2,2-dimethyl-propanoic acid ethyl ester (3938-95-2) + isopropylmagnesium chloride (1068-55-9) → 2,2,4-trimethylpentanone (5857-36-3) + 2,2,4-trimethyl-3-pentanol (5162-48-1)

Guidance literature:

With cerium(III) chloride; In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1021/ja00194a037

Reference yield:

2,2,4-trimethylpentane (540-84-1) → 2,2,4-trimethyl-3-pentanol (5162-48-1) + 2,4,4-trimethyl-2-pentanol (690-37-9)

Guidance literature:

With air; dihydrogen peroxide; sodium tetrachloroaurate dihydrate; In acetonitrile; at 75 ℃; Further Variations:; Catalysts; Reagents; Temperatures; Product distribution;

DOI:10.1016/S0040-4039(01)01517-9

upstream raw materials:

2,2,4-trimethylpentanone

isopropylmagnesium chloride

tert-butylmagnesium chloride

tertiary butyl chloride

Downstream raw materials:

(S)-2,2,4-trimethyl-pentan-3-ol

2,4,4-trimethyl-1-pentene

2,4,4-trimethylpent-2-ene

benzoic acid-((R)-1-isopropyl-2,2-dimethyl-propyl ester)

Refernces

• 1、 Ashby,Cooke. "". . p. 1625. Retrieved 1968.
• 2、 Kozlov, Yuriy N.,Nizova, Galina V.,Shul'pin, Georgiy B.. "Alkane oxidation by the system 'tert-butyl hydroperoxide-[Mn 2L2O3][PF6]2 (L = 1,4,7trimethyl-1,4,7-triazacyclononane)-carboxylic acid'". . p. 119 - 126. Retrieved 2008/09/20.
• 3、 Shul'pin, Georgiy B.,Kudinov, Aleksandr R.,Shul'pina, Lidia S.,Petrovskaya, Elena A.. "Oxidations catalyzed by osmium compounds. Part 1: Efficient alkane oxidation with peroxides catalyzed by an olefin carbonyl osmium(0) complex". . p. 837 - 845. Retrieved 2007/10/03.