3-Methyl-3-pentanol

Base Information

• Chemical Name: 3-Methyl-3-pentanol
• CAS No.: 77-74-7
• Molecular Formula: C6H14O
• Molecular Weight: 102.177
• Hs Code.: 29051990
• European Community (EC) Number: 201-053-4
• NSC Number: 75837
• UNII: SR4551FEKB
• DSSTox Substance ID: DTXSID0021755
• Nikkaji Number: J69.490H
• Wikipedia: 3-Methyl-3-pentanol
• Wikidata: Q3278336
• Metabolomics Workbench ID: 3395
• ChEMBL ID: CHEMBL506184
• Mol file: 77-74-7.mol

Synonyms:3-METHYL-3-PENTANOL;77-74-7;3-Methylpentan-3-ol;3-Pentanol, 3-methyl-;Methyldiethylcarbinol;Methyldiaethylcarbinol;Methyldiaethylcarbinol [German];3-Methyl-pentanol-(3);3-methyl-pentan-3-ol;3-Methyl-pentanol-(3) [German];EINECS 201-053-4;NSC 75837;BRN 1731456;SR4551FEKB;NSC-75837;4-01-00-01723 (Beilstein Handbook Reference);Diethylmethylcarbinol;2-ethyl-2-butanol;Methyl-3 pentanol-3;UNII-SR4551FEKB;SCHEMBL23931;3-Methyl-3-pentanol, 99%;CHEMBL506184;DTXSID0021755;FRDAATYAJDYRNW-UHFFFAOYSA-;3-HYDROXY-3-METHYLPENTANE;3-METHYL-3-PENTYL ALCOHOL;NSC75837;LMFA05000537;MFCD00004483;1-ETHYL-1-METHYL-1-PROPANOL;3-Methyl-3-pentanol, >=98%, FG;AKOS009158982;BS-22307;LS-101903;FT-0616081;M0387;EN300-75688;F16452;A839180;Q3278336;W-104301;Z449374480;2-Ethyl-2-butanol, 3-methyl-3-pentano, tert-hexyl alcohol, 3-METHYLPENTAN-3-OL, 3-METHYL-3-PENTANOL, Methyl-3 pentanol-3, Diethylmetylcarbinol

Chemical Property of 3-Methyl-3-pentanol

Chemical Property:

• Appearance/Colour: Colorless, flammable liquid.
• Vapor Pressure: 6.65mmHg at 25°C
• Melting Point: -38 °C(lit.)
• Refractive Index: n20/D 1.418(lit.)
• Boiling Point: 122.4 °C at 760 mmHg
• PKA: 15.38±0.29(Predicted)
• Flash Point: 46.1 °C
• PSA: 20.23000
• Density: 0.816 g/cm³
• LogP: 1.55740
• Water Solubility.: slightly
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 102.104465066
• Heavy Atom Count: 7
• Complexity: 46.1

Purity/Quality:

99% ^*data from raw suppliers

3-Methyl-3-pentanol >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-22-2017/10/22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCC(C)(CC)O
• Description: 3-Methyl-3-pentanol, also known as 3-methylpentan-3-ol, is an organic compound classified as a tertiary hexanol. It's chemical structure consists of a pentanol backbone with a methyl group (CH3) attached to the third carbon atom.
• Uses and Mechanism of Action: 3-Methyl-3-Pentanol is utilized in the synthesis of the tranquilizer emylcamate and exhibits sedative and anticonvulsant properties itself. It serves as an additive in various chemical reactions, such as in the preparation of sulfonamides and in the kinetic resolution of amines. It's precise mechanisms of action vary depending on the specific application. In the synthesis of emylcamate, it likely serves as a precursor molecule, while in chemical reactions, it may act as a solvent, additive, or activator.
• Production Methods: 3-Methyl-3-Pentanol can be synthesized through Grignard reactions involving appropriate precursor compounds and solvents.

Technology Process of 3-Methyl-3-pentanol

There total 83 articles about 3-Methyl-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: 90.0%

3-methylpentane (96-14-0) → 3-methylpentan-3-ol (77-74-7) + 3-methyl-pentan-2-one (565-61-7,55156-16-6)

Guidance literature:

With oxygen; In dichloromethane; at 25 ℃; for 2h; under 760.051 Torr;

DOI:10.1021/jacs.7b09553

Reference yield: 61.0%

3-methylpentane (96-14-0) → 3-methylpentan-3-ol (77-74-7) + 3-methyl-pentan-2-one (565-61-7,55156-16-6) + 3-Methyl-2,4-pentanedione (815-57-6)

Guidance literature:

With iodosylbenzene; In dichloromethane; at 25 ℃; for 2h; Solvent; Reagent/catalyst; Catalytic behavior; Inert atmosphere;

DOI:10.1021/jacs.7b09553

Reference yield: 24.0%

3-methylpentane (96-14-0) → 3-methylpentan-2-ol (565-60-6) + 3-methyl-1-pentanol (589-35-5,20281-83-8) + 3-methylpentan-3-ol (77-74-7) + 3-methyl-pentan-2-one (565-61-7,55156-16-6)

Guidance literature:

With iodosylbenzene; In dichloromethane; at 25 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jacs.7b09553

upstream raw materials:

ethylmagnesium iodide

diethyl ether

benzhydryl acetate

potassium acetate

Downstream raw materials:

emylcamate

methyl-3 phenyl-3 pentane

2-methyl-2-ethylbutanoic acid

3-methyl-2-pentene

Refernces

• 1、 Guo, Qihang,Ren, Xiang,Lu, Zhan. "Controllable Intramolecular Unactivated C(sp3)-H Amination and Oxygenation of Carbamates". supporting information. p. 880 - 884. Retrieved 2019/05/16.
• 2、 Huang, Ning,Yuan, Shuai,Drake, Hannah,Yang, Xinyu,Pang, Jiandong,Qin, Junsheng,Li, Jialuo,Zhang, Yingmu,Wang, Qi,Jiang, Donglin,Zhou, Hong-Cai. "Systematic Engineering of Single Substitution in Zirconium Metal-Organic Frameworks toward High-Performance Catalysis". supporting information. p. 18590 - 18597. Retrieved 2017/12/15.