2,3,4-Trimethyl-3-pentanol

Base Information

• Chemical Name: 2,3,4-Trimethyl-3-pentanol
• CAS No.: 3054-92-0
• Molecular Formula: C8H18 O
• Molecular Weight: 130.23
• Hs Code.: 2905199090
• European Community (EC) Number: 639-118-8
• UNII: E7OYT9FJ8F
• DSSTox Substance ID: DTXSID90184621
• Nikkaji Number: J100.384D
• Wikidata: Q27276978
• Metabolomics Workbench ID: 47229
• Mol file: 3054-92-0.mol

Synonyms:2,3,4-Trimethyl-3-pentanol;3054-92-0;2,3,4-trimethylpentan-3-ol;1,1-Diisopropylethanol;3-Pentanol, 2,3,4-trimethyl-;Diisopropylmethylcarbinol;FEMA No. 3903;UNII-E7OYT9FJ8F;E7OYT9FJ8F;2,3,4-Trimethyl-3-pentanol [FHFI];2,3,4-Trimethyl-pentan-3-ol;DIISOPROPYLMETHYL CARBINOL;SCHEMBL1245809;FEMA 3903;PLSMHHUFDLYURK-UHFFFAOYSA-;DTXSID90184621;MFCD00048319;AKOS009158351;SB85092;AS-75749;D2436;FT-0634621;EN300-243992;A820429;Q27276978;Z449374554

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

Chemical Property:

• Vapor Pressure: 1.04mmHg at 25°C
• Melting Point: -61.15°C (estimate)
• Refractive Index: 1.4350-1.4370
• Boiling Point: 150.4°Cat760mmHg
• PKA: 15.10±0.29(Predicted)
• Flash Point: 50°C
• PSA: 20.23000
• Density: 0.819g/cm³
• LogP: 2.04940
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 76.6

Purity/Quality:

98% ^*data from raw suppliers

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

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(C)C(C)(C(C)C)O
• Uses: 2,3,4-Trimethyl-3-pentanol is used to prepare cathepsin K inhibitors.

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

There total 2 articles about 2,3,4-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:

3-methyl-butan-2-one (563-80-4) → 3-methyl-2-butanol (598-75-4) + 2,3,4-trimethyl-pentan-3-ol (3054-92-0)

Guidance literature:

With isopropylmagnesium bromide; bis(cyclopentadienyl)titanium dichloride; In diethyl ether; for 20h; Yield given. Yields of byproduct given;

DOI:10.1016/S0040-4039(00)78989-1

Reference yield:

3-methyl-butan-2-one (563-80-4) + isopropylmagnesium bromide (920-39-8) → 3-methyl-2-butanol (598-75-4) + 2,3,4-trimethyl-pentan-3-ol (3054-92-0)

Guidance literature:

bis(cyclopentadienyl)titanium dichloride; In diethyl ether; for 0.333333h; Yield given. Yields of byproduct given;

DOI:10.1016/S0040-4039(00)78989-1

Reference yield:

2,3,4-trimethyl-pentan-3-ol (3054-92-0) → 2,3,4-trimethylpentane (565-75-3)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / water / 96 °C / Inert atmosphere

2: hydrogen; palladium on activated charcoal / water / 2 h / 1500.15 Torr

With sulfuric acid; palladium on activated charcoal; hydrogen; In water;

upstream raw materials:

3-methyl-butan-2-one

isopropylmagnesium bromide

Downstream raw materials:

2,3,4-trimethyl-2-pentene

3-methyl-2-isopropyl-1-butene

(1-isopropyl-1,2-dimethyl-propyl)-benzene

4-Hydroxy-1-(1.2-dimethyl-1-isopropyl-propyl)-benzol

Refernces