5-METHYL-1-HEXANOL

Base Information

• Chemical Name: 5-METHYL-1-HEXANOL
• CAS No.: 627-98-5
• Molecular Formula: C7H16O
• Molecular Weight: 116.203
• Hs Code.: 2905199090
• European Community (EC) Number: 211-023-2,257-413-6
• UNII: Q766MX3689,1PLY0QE25K
• DSSTox Substance ID: DTXSID501031584
• Nikkaji Number: J95.496I
• Wikidata: Q82003306
• Mol file: 627-98-5.mol

Synonyms:5-Methyl-1-hexanol;5-Methylhexanol;

Chemical Property of 5-METHYL-1-HEXANOL

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 0.792mmHg at 25°C
• Melting Point: -30.45°C (estimate)
• Refractive Index: n20/D 1.422(lit.)
• Boiling Point: 161.3 °C at 760 mmHg
• PKA: 15.20±0.10(Predicted)
• Flash Point: 61.8 °C
• PSA: 20.23000
• Density: 0.818 g/cm³
• LogP: 1.80500
• Storage Temp.: Sealed in dry,Room Temperature
• 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: 41.7

Purity/Quality:

99%, ^*data from raw suppliers

5-Methylhexanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: UVCB
• Canonical SMILES: CC(C)CCCCO
• Uses: 5-Methylhexanol is an intermediate used in the synthesis of flavolipids as antitumor agents.

Technology Process of 5-METHYL-1-HEXANOL

There total 27 articles about 5-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: 99.0%

5-methylhexanoic acid (628-46-6) → 5-methyl-1-hexanol (627-98-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 24h; Inert atmosphere;

DOI:10.1055/s-0037-1610770

Reference yield: 99.0%

oxirane (75-21-8,99932-75-9) + i-pentyl bromide (107-82-4) → 5-methyl-1-hexanol (627-98-5)

Guidance literature:

i-pentyl bromide; With magnesium; In tetrahydrofuran; for 0.666667h; Heating;

oxirane; With copper(l) iodide; In tetrahydrofuran; at -30 ℃; for 10h;

DOI:10.1016/S0040-4020(98)00687-5

Reference yield: 99.0%

(E)-5-methyl-2-hexenoic acid (41653-96-7,51424-01-2) + carbon monoxide (201230-82-2) → 5-methyl-1-hexanol (627-98-5)

Guidance literature:

With dicarbonylacetylacetonato rhodium (I); N-(3-diphenylphosphanylbenzoyl)guanidine; hydrogen; In dichloromethane; at 40 ℃; for 29h; under 11251.1 Torr; chemoselective reaction; Autoclave;

DOI:10.1039/c3cc45547e

upstream raw materials:

oxirane

(3-methylbutyl)magnesium bromide

di-isoamylmagnesium

methyl 5-methylhexanoate

Downstream raw materials:

(5-methylhexyl)triphenylphosphonium bromide

1,3-Dimethoxy-5-((E)-6-methyl-hept-1-enyl)-benzene

1-(3,5,-dimethoxyphenyl)-6-methylheptane

5-(6-methyl-heptyl)-benzene-1,3-diol

Refernces

• 1、 Donges, Jonas,Hofmann, Sandra,Walter, Johannes C.,Reichertz, Julia,Brüggemann, Moritz,Frank, Andrea,Nubbemeyer, Udo. "Synthesis of Optically Active N -(4-Hydroxynon-2-enyl)pyrrolidines: Key Building Blocks in the Total Synthesis of Streptomyces coelicolor Butanolide 5 (SCB-5) and Virginiae Butanolide A (VB-A)". supporting information. p. 2632 - 2642. Retrieved 2021/04/27.
• 2、 -. "Hydroxamic acid derivative and JHDM inhibitor". Paragraph 0116. . Retrieved 2016/10/09.