3-((Dimethylamino)methyl)-5-methylhexan-2-one

Base Information

• Chemical Name: 3-((Dimethylamino)methyl)-5-methylhexan-2-one
• CAS No.: 91342-74-4
• Molecular Formula: C10H21NO
• Molecular Weight: 171.283
• Hs Code.: 2922399090
• European Community (EC) Number: 618-734-0
• UNII: ABF5VHY44N
• DSSTox Substance ID: DTXSID50697484
• Mol file: 91342-74-4.mol

Synonyms:91342-74-4;3-((Dimethylamino)methyl)-5-methylhexan-2-one;3-[(dimethylamino)methyl]-5-methylhexan-2-one;ABF5VHY44N;3-(n,n-dimethylaminomethyl)-5-methyl-2-hexanone;3-dimethylaminomethyl-5-methyl-hexan-2-one;3-[(Dimethylamino)methyl]-5-methyl-2-hexanone;3-((Dimethylamino)methyl)-5-methyl-2-hexanone;3-((Dimethylamino)methyl)-5-methyl-hexan-2-one;3-[(dimethylamino)methyl]-5-methyl-hexan-2-one;2-Hexanone, 3-((dimethylamino)methyl)-5-methyl-;2-Hexanone, 3-[(dimethylamino)methyl]-5-methyl-;3-(dimethylaminomethyl)-5-methyl-2-hexanone;UNII-ABF5VHY44N;SCHEMBL234393;DTXSID50697484;QCDJYGZCMGEQNF-UHFFFAOYSA-N;BCP20525;MFCD22683881;AS-19972;CS-0023418;FT-0774668;3-[(dimethylamino)methy]-5-methylhexan-2-one;F20654;A860529;3-((dimethylamino)methyl)-5-methylhexan-2-one;3-(Dimethylaminomethyl)-5-methyl-2-hexanone

Chemical Property of 3-((Dimethylamino)methyl)-5-methylhexan-2-one

Chemical Property:

• Boiling Point: 220℃
• PKA: 8.89±0.28(Predicted)
• Flash Point: 61℃
• PSA: 20.31000
• Density: 0.861
• LogP: 1.79930
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 171.162314293
• Heavy Atom Count: 12
• Complexity: 141

Purity/Quality:

97% ^*data from raw suppliers

3-((Dimethylamino)methyl)-5-methylhexan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(CN(C)C)C(=O)C

Technology Process of 3-((Dimethylamino)methyl)-5-methylhexan-2-one

There total 14 articles about 3-((Dimethylamino)methyl)-5-methylhexan-2-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: 93.9%

3-[(dimethylamino)-methyl]-5-methylhexan-2-one oxalate → 3-[(dimethylamino)methyl]-5-methylhexan-2-one (91342-74-4)

Guidance literature:

With potassium hydroxide; In diethyl ether; water; at 20 ℃; for 1h;

DOI:10.1021/acs.joc.1c01098

Reference yield: 67.0%

5-methyl-3-hexene-2-one (5166-53-0) + eschenmoser's salt (33797-51-2) → 3-[(dimethylamino)methyl]-5-methylhexan-2-one (91342-74-4)

Guidance literature:

5-methyl-3-hexene-2-one; With 1,1,3,3-Tetramethyldisiloxane; In toluene; at 90 ℃; for 2h;

eschenmoser's salt; With zinc(II) chloride; at 90 ℃; for 3h; Reagent/catalyst; Temperature;

Reference yield: 57.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + N,N-dimethylammonium chloride (506-59-2) + 5-Methyl-2-hexanone (110-12-3) → 3-[(dimethylamino)methyl]-5-methylhexan-2-one (91342-74-4)

Guidance literature:

formaldehyd; N,N-dimethylammonium chloride; 5-Methyl-2-hexanone; In methanol; for 16h; Reflux;

With sodium hydroxide; In methanol; water; pH=~ 8;

upstream raw materials:

formaldehyd

N,N-dimethylammonium chloride

5-Methyl-2-hexanone

ethyl 2-acetyl-4-methylpentanoate

Downstream raw materials:

trimethyl[2-(2-methylpropyl)-3-oxobutyl]azanium iodide

deutetrabenazine

tetrabenazine

C₂₅H₃₃NO₃