3-Methyl-3-hexanol

Base Information

• Chemical Name: 3-Methyl-3-hexanol
• CAS No.: 597-96-6
• Deprecated CAS: 111768-07-1
• Molecular Formula: C7H16 O
• Molecular Weight: 116.203
• European Community (EC) Number: 209-910-4
• NSC Number: 27229
• DSSTox Substance ID: DTXSID90870658
• Nikkaji Number: J49.424K
• Mol file: 597-96-6.mol

Synonyms:3-METHYL-3-HEXANOL;597-96-6;3-Methylhexan-3-ol;3-Hexanol, 3-methyl-;2-Ethyl-2-pentanol;3-Methyl-hexanol-(3);3-Methyl-hexanol-(3) [German];EINECS 209-910-4;NSC 27229;BRN 1719032;4-01-00-01749 (Beilstein Handbook Reference);NSC27229;MFCD00021839;SCHEMBL308697;DTXSID90870658;NSC-27229;AKOS009156554;LS-75433;FT-0616080;W-108988;4,6-BIS(BENZOYLAMINO)-1,3-BENZENEDICARBOXYLICACID

Chemical Property of 3-Methyl-3-hexanol

Chemical Property:

• Vapor Pressure: 2.2mmHg at 25°C
• Melting Point: -30.45°C (estimate)
• Refractive Index: 1.4250
• Boiling Point: 143°Cat760mmHg
• PKA: 15.38±0.29(Predicted)
• Flash Point: 49.4°C
• PSA: 20.23000
• Density: 0.82g/cm³
• LogP: 1.94750
• Water Solubility.: 11.76g/L(25 oC)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 116.120115130
• Heavy Atom Count: 8
• Complexity: 61.4

Purity/Quality:

99% ^*data from raw suppliers

3-METHYL-3-HEXANOL Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 10-22
• Safety Statements: 23-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(C)(CC)O

Technology Process of 3-Methyl-3-hexanol

There total 30 articles about 3-Methyl-3-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: 95.0%

n-hexan-3-one (589-38-8) + methylmagnesium chloride (676-58-4) → 3-methyl-3-hexanol (597-96-6)

Guidance literature:

In diethyl ether; at 0 - 20 ℃;

DOI:10.1002/chem.201804515

Reference yield: 92.0%

(1-Ethyl-1-methyl-butyl)-bis-(4-methoxy-2,6-dimethyl-phenyl)-borane → 3-methyl-3-hexanol (597-96-6)

Guidance literature:

With methanol; sodium hydroxide; dihydrogen peroxide; hydrogen cation; for 19h; Ambient temperature;

DOI:10.1016/S0040-4020(01)85690-8

Reference yield: 40.0%

ethylmagnesium bromide (925-90-6) + 2-Pentanone (107-87-9) → 3-methyl-3-hexanol (597-96-6)

Guidance literature:

In diethyl ether; for 0.5h;

upstream raw materials:

methyl magnesium iodide

n-hexan-3-one

3-methylhex-1-yn-3-ol

dimethyl zinc(II)

Downstream raw materials:

3-chloro-3-methylhexane

3-Methyl-hexyl-hydroperoxid-(3)

3-methyl-hexane

(+)-3-methyl-hexan-3-ol