4-Methyl-1-hexanol

Base Information

• Chemical Name: 4-Methyl-1-hexanol
• CAS No.: 818-49-5
• Molecular Formula: C7H16O
• Molecular Weight: 116.203
• Hs Code.: 2905199090
• NSC Number: 109153
• DSSTox Substance ID: DTXSID60862424
• Nikkaji Number: J99.928H
• Wikidata: Q77492880
• Metabolomics Workbench ID: 109354
• Mol file: 818-49-5.mol

Synonyms:4-Methyl-1-hexanol;4-methylhexan-1-ol;818-49-5;1-Hexanol, 4-methyl-;4-Methylhexanol;1-Hexanol, 4-methyl-, (S)-;NSC109153;SCHEMBL261867;DTXSID60862424;AKOS009158486;NSC 109153;NSC-109153;SB44796;FT-0690465;FT-0699516;EN300-192606

Chemical Property of 4-Methyl-1-hexanol

Chemical Property:

• Vapor Pressure: 0.407mmHg at 25°C
• Melting Point: -30.45°C (estimate)
• Refractive Index: 1.4230
• Boiling Point: 173°Cat760mmHg
• PKA: 15.20±0.10(Predicted)
• Flash Point: 61.8°C
• PSA: 20.23000
• Density: 0.818g/cm³
• LogP: 1.80500
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 116.120115130
• Heavy Atom Count: 8
• Complexity: 43.7

Purity/Quality:

99%, ^*data from raw suppliers

4-METHYL-1-HEXANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CCCO

Technology Process of 4-Methyl-1-hexanol

There total 29 articles about 4-Methyl-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: 80.0%

4-methylene-hex-5-en-1-ol (17844-23-4) → 4-methylhexan-1-ol (818-49-5)

Guidance literature:

With palladium on activated carbon; hydrogen; In methanol; at 20 ℃; for 16h; under 7500.75 Torr; Autoclave;

DOI:10.1039/c7nj04442a

Reference yield: 75.0%

4-methylhexanoic acid (1561-11-1) → 4-methylhexan-1-ol (818-49-5)

Guidance literature:

With lithium aluminium tetrahydride;

DOI:10.1002/cbdv.201000190

Reference yield: 67.0%

4-methylhex-1-ene (3769-23-1) → 4-methylhexan-1-ol (818-49-5)

Guidance literature:

4-methylhex-1-ene; With borane-THF; In tetrahydrofuran; at 0 - 20 ℃; for 24h; Inert atmosphere;

With dihydrogen peroxide; sodium hydroxide; In tetrahydrofuran; for 3h; Inert atmosphere;

DOI:10.1016/j.bmc.2017.06.017

upstream raw materials:

oxirane

2-methylbutylmagnesium bromide

(3R)-citronellol

4-methylhex-1-ene

Downstream raw materials:

methyl (Z)-2,6-dimethyloct-2-enoate

methyl (E)-2,6-dimethyloct-2-enoate

4-methyl-hexanoic acid amide

4-methylhex-1-ene

Refernces

• 1、 Presley, Christopher C.,Du, Yongle,Dalal, Seema,Merino, Emilio F.,Butler, Joshua H.,Rakotonandrasana, Stéphan,Rasamison, Vincent E.,Cassera, Maria B.,Kingston, David G.I.. "Isolation, structure elucidation, and synthesis of antiplasmodial quinolones from Crinum firmifolium". . p. 4203 - 4211. Retrieved 2017/07/05.
• 2、 Kulinkovich,Shevchuk,Isakov,Prokhorevich. "Reductive ethylation of homoallyl alcohols with a disubstituted double bond with ethylmagnesium bromide in the presence of titanium(IV) isopropoxide". . p. 659 - 664. Retrieved 2007/10/03.