2-Methylnonan-3-one

Base Information

• Chemical Name: 2-Methylnonan-3-one
• CAS No.: 5445-31-8
• Molecular Formula: C10H20 O
• Molecular Weight: 156.268
• Hs Code.: 2914190090
• European Community (EC) Number: 226-648-6
• NSC Number: 21991
• UNII: 888NTF35B2
• DSSTox Substance ID: DTXSID70202852
• Nikkaji Number: J121.765H
• Wikidata: Q83076181
• Mol file: 5445-31-8.mol

Synonyms:2-Methylnonan-3-one;2-Methyl-3-nonanone;5445-31-8;3-Nonanone, 2-methyl-;Hexyl isopropyl ketone;EINECS 226-648-6;NSC-21991;NSC21991;SCHEMBL1604484;DTXSID70202852;888NTF35B2;NSC 21991;AKOS009390061;FT-0635715

Chemical Property of 2-Methylnonan-3-one

Chemical Property:

• Vapor Pressure: 0.268mmHg at 25°C
• Melting Point: -3.45°C (estimate)
• Refractive Index: 1.4236 (estimate)
• Boiling Point: 204.1°Cat760mmHg
• Flash Point: 73.1°C
• PSA: 17.07000
• Density: 0.817g/cm³
• LogP: 3.18190
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 156.151415257
• Heavy Atom Count: 11
• Complexity: 105

Purity/Quality:

2-Methyl-3-nonanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)C(C)C

Technology Process of 2-Methylnonan-3-one

There total 17 articles about 2-Methylnonan-3-one 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: 66.0%

heptanal (111-71-7) + 2-bromoprop-1-ene (557-93-7) → 2-methyl-nonan-3-one (5445-31-8)

Guidance literature:

With acetylacetonatodicarbonylrhodium(l); di-tert-butyl(methyl)phosphonium tetrafluoroborate salt; potassium formate; potassium carbonate; In 1,2-dimethoxyethane; at 130 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1021/jacs.9b03113

Reference yield:

methanol (67-56-1) + hexyl-methyl-ketone (111-13-7) → 2-methyl-nonan-3-one (5445-31-8) + 3-methyloctan-2-one (6137-08-2) + 4-methyl-3-nonanone (6137-19-5) + C11H22O

Guidance literature:

With potassium phosphate; at 185 ℃; for 15h; Sealed tube; Inert atmosphere;

DOI:10.1002/ejoc.201900602

Reference yield:

2-methylnon-1-en-3-ol (52500-37-5) → 2-methyl-nonan-3-one (5445-31-8) + 2-fluoro-2-methylnonan-3-one (1326633-73-1)

Guidance literature:

With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; Selectfluor; In tetrahydrofuran; water; at 30 ℃; for 15h; regiospecific reaction; Inert atmosphere;

DOI:10.1039/c1cc12653a

upstream raw materials:

2-methylnonane-2,3-diol

heptanenitrile

isopropylmagnesium bromide

1-hexene

Downstream raw materials:

2-methyl-nonan-3-ol

oenanthic acid

acetic acid

acetone