2,2-Dimethyl-1-octanol

Base Information

• Chemical Name: 2,2-Dimethyl-1-octanol
• CAS No.: 2370-14-1
• Molecular Formula: C₁₀H₂₂O
• Molecular Weight: 158.284
• Hs Code.: 2905199090
• European Community (EC) Number: 607-259-4
• DSSTox Substance ID: DTXSID60334237
• Nikkaji Number: J133.517K
• Wikidata: Q82099954
• Mol file: 2370-14-1.mol

Synonyms:2,2-Dimethyl-1-octanol;2,2-Dimethyloctanol;2,2-dimethyloctan-1-ol;2370-14-1;1-Octanol, 2,2-dimethyl-;2,2-Dimethyl octanol;2,2-dimethyl-octan-1-ol;SCHEMBL1021722;DTXSID60334237;CHEBI:183268;AKOS006274065;FT-0691331;F87240

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

Chemical Property:

• Vapor Pressure: 0.0764mmHg at 25°C
• Melting Point: <-53℃
• Refractive Index: 1.4398 (589.3 nm 20℃)
• Boiling Point: 201.3°Cat760mmHg
• PKA: 15.06±0.10(Predicted)
• Flash Point: 81.1°C
• PSA: 20.23000
• Density: 0.828g/cm³
• LogP: 2.97530
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 158.167065321
• Heavy Atom Count: 11
• Complexity: 86.9

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)(C)CO

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

There total 5 articles about 2,2-Dimethyl-1-octanol 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: 93.0%

ethyl 2,2-dimethyloctanoate (59415-01-9) → 2,2-dimethyl-1-octanol (2370-14-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; diethyl ether; Ambient temperature;

DOI:10.1021/jm9702950

Reference yield:

1-bromo-hexane (111-25-1) → 2,2-dimethyl-1-octanol (2370-14-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) LDA / 1.) THF, ethylbenzene, heptane, -74 deg C, 30 min, 2.) THF, ethylbenzene, heptane, HMPA, from -74 deg C to RT, 130 min

2: 93 percent / LiAlH₄ / tetrahydrofuran; diethyl ether / Ambient temperature

With lithium aluminium tetrahydride; lithium diisopropyl amide; In tetrahydrofuran; diethyl ether;

DOI:10.1021/jm9702950

Reference yield:

2,2-dimethyl-oct-3-enal (52094-84-5) → 2,2-dimethyl-1-octanol (2370-14-1)

Guidance literature:

With hydrogen; nickel;

upstream raw materials:

2,2-dimethyl-oct-3-enal

ethyl 2,2-dimethyloctanoate

1-bromo-hexane

hex-1-yne

Refernces

• 1、 Seltzman, Herbert H.,Fleming, Denise N.,Thomas, Brian F.,Gilliam, Anne F.,McCallion, Deirdre S.,Pertwee, Roger G.,Compton, David R.,Martin, Billy R.. "Synthesis and pharmacological comparison of dimethylheptyl and pentyl analogs of anandamide". . p. 3626 - 3634. Retrieved 2007/10/03.