2,2-Dimethyl-1-hexanol

Base Information

• Chemical Name: 2,2-Dimethyl-1-hexanol
• CAS No.: 2370-13-0
• Molecular Formula: C8H18 O
• Molecular Weight: 130.23
• Hs Code.: 2905199090
• DSSTox Substance ID: DTXSID50178364
• Nikkaji Number: J59.814C
• Wikidata: Q83048746
• Mol file: 2370-13-0.mol

Synonyms:2,2-Dimethyl-1-hexanol;2370-13-0;2,2-dimethylhexan-1-ol;1-HEXANOL, 2,2-DIMETHYL-;tert-Octanol;tert-Octyl alcohol;BRN 1732737;2,2-Dimethylhexanol;2,2-dimethyl-hexan-1-ol;AI3-38566;3-01-00-01737 (Beilstein Handbook Reference);Neooctanol;2,2-dimethyl hexanol;SCHEMBL887744;DTXSID50178364;CAA37013;AKOS006274064;AS-58079;LS-75387;CS-0354548;FT-0691343;EN300-1218202;F2147-6050

Chemical Property of 2,2-Dimethyl-1-hexanol

Chemical Property:

• Vapor Pressure: 0.624mmHg at 25°C
• Melting Point: -52°C
• Refractive Index: 1.4280
• Boiling Point: 165.5°Cat760mmHg
• PKA: 15.23±0.10(Predicted)
• Flash Point: 60.6°C
• PSA: 20.23000
• Density: 0.823g/cm³
• LogP: 2.19510
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 67

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)(C)CO

Technology Process of 2,2-Dimethyl-1-hexanol

There total 12 articles about 2,2-Dimethyl-1-hexanol 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: 91.0%

2,2-dimethylhexanenitrile (55897-65-9) → 2,2-dimethyl-1-hexanol (2370-13-0)

Guidance literature:

With (carbonyl)(chloro)(hydrido)tris(triphenylphosphine)ruthenium(II); water; hydrogen; In 1,4-dioxane; at 140 ℃; for 18h; under 7500.75 Torr; Autoclave;

DOI:10.1002/cctc.201700878

Reference yield: 27.0%

2,2-dimethylhexyl p-toluenesulfonate (60697-64-5) → 2,2-dimethyl-1-hexanol (2370-13-0) + 1-deuterio-2,2-dimethylhexane

Guidance literature:

With lithium aluminium deuteride; In tetrahydrofuran; for 96h; Product distribution; Ambient temperature; other time, solvents; reaction of LiAlD₄ with hindered 1-halo- and 1-tosyl-2,2-dimethylhexaes; single electron transfer pathway; effect of leaving group (I, Br, OTs);

DOI:10.1021/jo961651+

Reference yield:

methanol (67-56-1) + 2-Methylhexane (591-76-4) → 2-Isopropyl-1-pentanol (18593-91-4) + 2-ethyl-4-methyl-1-pentanol (106-67-2,111767-90-9) + 2,2-dimethyl-1-hexanol (2370-13-0) + 2,5-dimethylhexane-1-ol (6886-16-4)

Guidance literature:

With mercury; for 17h; Yield given. Further byproducts given. Yields of byproduct given; Heating; Irradiation;

DOI:10.1021/ja00190a032

upstream raw materials:

2,2-dimethylhexa-3,4-dienal

methanol

2-Methylhexane

(E)-2,2-dimethylhex-4-en-1-ol

Downstream raw materials:

5-[4-(2,2-Dimethyl-hexyloxy)-benzyl]-thiazolidine-2,4-dione

2-Chloro-3-[4-(2,2-dimethyl-hexyloxy)-phenyl]-propionic acid methyl ester

2,2-dimethylhexyl p-toluenesulfonate

1-(2,2-Dimethyl-hexyloxy)-4-nitro-benzene

Refernces

• 1、 Molnár, István Gábor,Calleja, Pilar,Ernst, Martin,Hashmi, A. Stephen K.,Schaub, Thomas. "Ruthenium-Catalyzed Deaminative Hydrogenation of Aliphatic and Aromatic Nitriles to Primary Alcohols". . p. 4175 - 4178. Retrieved 2017/10/09.
• 2、 Ingold, K. U.,Nonhebel, D. C.,Walton, J. C.. "Conformational Analysis and Stereodynamics of Primary Acyclic Alkyl Radicals by EPR Spectroscopy". . p. 2859 - 2869. Retrieved 2007/10/02.