2,6-Dimethylheptan-4-ol

Base Information

• Chemical Name: 2,6-Dimethylheptan-4-ol
• CAS No.: 108-82-7
• Deprecated CAS: 84295-44-3
• Molecular Formula: C9H20 O
• Molecular Weight: 144.257
• Hs Code.: 2905199090
• European Community (EC) Number: 203-619-6
• NSC Number: 62683
• UN Number: 1986
• UNII: X5ATE41R0F
• DSSTox Substance ID: DTXSID8026802
• Nikkaji Number: J58.121F
• Wikidata: Q27293576
• Metabolomics Workbench ID: 44707
• ChEMBL ID: CHEMBL3187831
• Mol file: 108-82-7.mol

Synonyms:2,6-dimethyl-4-heptanol;diisobutyl carbinol

Chemical Property of 2,6-Dimethylheptan-4-ol

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 0.373mmHg at 25°C
• Melting Point: -65oC
• Refractive Index: n20/D 1.423(lit.)
• Boiling Point: 177.2-180 ºC
• PKA: 15.31±0.20(Predicted)
• Flash Point: 66 ºC
• PSA: 20.23000
• Density: 0.809
• LogP: 2.43950
• Water Solubility.: insoluble
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 66.8
• Transport DOT Label: Flammable Liquid Poison

Purity/Quality:

97% ^*data from raw suppliers

2,?6-?Dimethyl-?4-?heptanol(Diisobutylcarbinol) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(C)CC(CC(C)C)O
• Uses: 2,6-Dimethyl-4-heptanol may be used in the preparation of the protected β-hydroxybutyrates. It may also be used as a hydrogen donor during the dynamic kinetic resolution (DKR) of various diols, monoprotected diols and the protected hydroxy aldehydes. Diisobutylcarbinol is used as a fragrance ingredient.

Technology Process of 2,6-Dimethylheptan-4-ol

There total 22 articles about 2,6-Dimethylheptan-4-ol 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: 95.0%

diisobutyl ketone (108-83-8) → 2,6-dimethyl-4-heptanol (108-82-7)

Guidance literature:

With Triethoxysilane; cesium fluoride; at 25 ℃; for 1h;

DOI:10.1016/S0040-4020(01)97975-X

Reference yield:

acetone (67-64-1) → Methyl isobutyl carbinol (108-11-2,72847-31-5) + propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + propane (74-98-6) + 2-Methylpentane (107-83-5) + 2,6-dimethyl-4-heptanol (108-82-7) + diisobutyl ketone (108-83-8) + 4-methyl-2-pentanone (108-10-1) + isopropyl alcohol (67-63-0,8013-70-5) + 1,3,5-trimethyl-benzene (108-67-8)

Guidance literature:

With hydrogen; In neat (no solvent); at 200 ℃; under 2250.23 Torr; Inert atmosphere;

DOI:10.1039/c4cy00440j

Reference yield:

diisobutyl ketone (108-83-8) → 2,6-dimethylheptane (1072-05-5) + 2,6-dimethyl-4-heptanol (108-82-7)

Guidance literature:

With hydrogen; at 60 ℃; for 3h; under 750.075 Torr;

DOI:10.1016/j.apcata.2014.10.032

upstream raw materials:

phorone

diisobutyl ketone

isobutylmagnesium bromide

isovaleraldehyde

Downstream raw materials:

phenyl-acetic acid-(1-isobutyl-3-methyl-butyl ester)

(+/-)-2-methyl-3-(p-methoxyphenyl)propanol

2,6-dimethyl-hept-3-ene

2,6-dimethyl-2-heptene

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