3-Methyl-3-octanol

Base Information

• Chemical Name: 3-Methyl-3-octanol
• CAS No.: 5340-36-3
• Deprecated CAS: 138051-58-8
• Molecular Formula: C9H20 O
• Molecular Weight: 144.257
• Hs Code.: 2905199090
• European Community (EC) Number: 226-276-4
• NSC Number: 903
• UNII: 519R9981PM
• DSSTox Substance ID: DTXSID80884148
• Nikkaji Number: J65.654B
• Wikipedia: 3-Methyl-3-octanol
• Wikidata: Q4634170
• Mol file: 5340-36-3.mol

Synonyms:3-METHYL-3-OCTANOL;5340-36-3;3-Methyloctan-3-ol;Amylethylmethylcarbinol;2-Ethyl-2-heptanol;3-Octanol, 3-methyl-;Aprol 161;NSC 903;EINECS 226-276-4;BRN 1733747;AI3-24904;NSC-903;519R9981PM;4-01-00-01807 (Beilstein Handbook Reference);NSC903;3-methyl-octan-3-ol;3-Methyl-3-octanol, 99%;SCHEMBL295624;3 - methyloctan - 3 - ol;UNII-519R9981PM;DTXSID80884148;MFCD00021847;AKOS009158981;3-METHYL-3-OCTANOL, (+/-)-;LS-98021;Q4634170

Chemical Property of 3-Methyl-3-octanol

Chemical Property:

• Vapor Pressure: 0.217mmHg at 25°C
• Melting Point: 6.15°C (estimate)
• Refractive Index: n20/D 1.433(lit.)
• Boiling Point: 183.8°Cat760mmHg
• PKA: 15.51±0.29(Predicted)
• Flash Point: 71.1°C
• PSA: 20.23000
• Density: 0.825g/cm³
• LogP: 2.72770
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 80.8

Purity/Quality:

99% ^*data from raw suppliers

3-Methyl-3-octanol 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(C)(CC)O

Technology Process of 3-Methyl-3-octanol

There total 6 articles about 3-Methyl-3-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:

2-methylhexanal (925-54-2) + ethylmagnesium bromide (925-90-6) → 3-methyl-3-octanol (5340-36-3)

Guidance literature:

With diethyl ether;

DOI:10.1021/ja01320a052

Reference yield:

1-octen-3-ol (3391-86-4) → 3-methyl-3-octanol (5340-36-3)

Guidance literature:

Multi-step reaction with 2 steps

1: [Ru(η(3):η(3)-C10H16)Cl(O2CCH3)] / 0.17 h / 75 °C / Inert atmosphere; Sealed tube; Green chemistry

2: diethyl ether / 0 h / 20 °C / Green chemistry

With [Ru(η(3):η(3)-C10H16)Cl(O2CCH3)]; In diethyl ether;

DOI:10.1039/c7gc00458c

Reference yield:

3-octanone (106-68-3) + methyllithium (917-54-4) → 3-methyl-3-octanol (5340-36-3)

Guidance literature:

In diethyl ether; at 20 ℃; for 0.000833333h; Green chemistry;

DOI:10.1039/c7gc00458c

upstream raw materials:

n-pentyl methyl ketone

ethylmagnesium bromide

2-methylhexanal

n-pentylmagnesium bromide

Downstream raw materials:

3-methyloctane

3-Chlor-3-methyl-octan

4-(1-ethyl-1-methylhexyl)-phenol

Refernces