2,2-Dimethyl-4-oxopentanal

Base Information

• Chemical Name: 2,2-Dimethyl-4-oxopentanal
• CAS No.: 61031-76-3
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 2914400090
• DSSTox Substance ID: DTXSID10502601
• Nikkaji Number: J1.878.382G
• Wikidata: Q82355777
• Mol file: 61031-76-3.mol

Synonyms:2,2-dimethyl-4-oxopentanal;61031-76-3;2,2-DIMETHYL-4-OXO-PENTANAL;SCHEMBL14705734;DTXSID10502601;4-keto-2,2-dimethyl-valeraldehyde;EN300-125928

Chemical Property of 2,2-Dimethyl-4-oxopentanal

Chemical Property:

• Boiling Point: 60 °C(Press: 12 Torr)
• PSA: 34.14000
• Density: 0.924±0.06 g/cm3(Predicted)
• LogP: 1.19060
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC(C)(C)C=O

Technology Process of 2,2-Dimethyl-4-oxopentanal

There total 13 articles about 2,2-Dimethyl-4-oxopentanal 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: 84.0%

2,2-dimethyl-4-pentenal (5497-67-6) → 2,2-dimethyl-4-oxopentenal (61031-76-3)

Guidance literature:

With oxygen; copper(l) chloride; palladium dichloride; In water; N,N-dimethyl-formamide; for 1h; Ambient temperature;

Reference yield: 62.0%

4,4-dimethyl-5-nitropentan-2-one (35223-73-5) → 2,2-dimethyl-4-oxopentenal (61031-76-3)

Guidance literature:

With cethyltrimethylammonium permanganate; triethylamine; In dichloromethane; for 5.5h;

Reference yield:

2,2-dimethylpent-4-enenitrile (2978-30-5) → 2,2-dimethyl-4-oxopentenal (61031-76-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / Dibal-H / pentane / 3 h / -78 - 20 °C

2: PdCl₂; CuCl; O₂ / dimethylformamide; H₂O / 72 h

With oxygen; diisobutylaluminium hydride; copper(l) chloride; palladium dichloride; In water; N,N-dimethyl-formamide; pentane; 2: Wacker oxidation;

DOI:10.1021/ja021177r

upstream raw materials:

2-methoxy-2,4,4-trimethyl-tetrahydro-furan

2,2-dimethyl-pent-4-ynal

2-hydroxy-2,4,4-trimethylcyclobutanone

2,2-dimethyl-4-pentenal

Downstream raw materials:

4,4-dimethylcyclopent-2-ene-1-one

[(1R,3aR,4R,6aR)-1-(2-Hydroxy-ethyl)-2,2-dimethyl-5-oxo-4-phenylsulfanylmethyl-hexahydro-pentalen-3a-yl]-acetic acid methyl ester

methyl (1R^*,3aR^*,4S^*,6aR^*)-2,2-dimethyl-2,3,3a,4,6,6a-hexahydro-5-oxo-4-phenylthiomethyl-1-(2-tetrahydropyranyloxy)ethyl-3a(1H)pentaleneacetate

(+)-(S)-2-amino-3-phenyl-1-((1R,5S)-1,6,6-trimethyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one