3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile

Base Information

• Chemical Name: 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile
• CAS No.: 94944-62-4
• Molecular Formula: C8H13 N O2
• Molecular Weight: 155.197
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID80540151
• Mol file: 94944-62-4.mol

Synonyms:94944-62-4;3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile;DTXSID80540151;AKOS025401506;AC-20158

Chemical Property of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile

Chemical Property:

• Vapor Pressure: 0.0274mmHg at 25°C
• Refractive Index: 1.427
• Boiling Point: 246.3°C at 760 mmHg
• Flash Point: 97.3°C
• PSA: 42.25000
• Density: 0.99g/cm³
• LogP: 1.44168
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 155.094628657
• Heavy Atom Count: 11
• Complexity: 180

Purity/Quality:

97% ^*data from raw suppliers

(4S)-2,2-DIMETHYL-1,3-DIOXOLANE-4-PROPANENITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(OCC(O1)CCC#N)C
• Isomeric SMILES: CC1(OC[C@@H](O1)CCC#N)C

Technology Process of 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile

There total 6 articles about 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanenitrile 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: 94.0%

(S)-(-)-isopropylidenedioxybutyl bromide (42890-78-8) + sodium cyanide (143-33-9,25596-52-5) → (S)-4,5-O-isopropylidene-4,5-dihydroxypentanenitrile (94944-62-4)

Guidance literature:

In dimethyl sulfoxide;

DOI:10.1016/S0040-4039(00)77159-0

Reference yield: 82.0%

(S)-1,2-O-isopropylidene-4-O-<(4-methylphenyl)sulfonyl>-1,2,4-butanetriol (94992-56-0) → (S)-4,5-O-isopropylidene-4,5-dihydroxypentanenitrile (94944-62-4)

Guidance literature:

With sodium cyanide; In N,N-dimethyl-formamide; at 85 ℃; for 3.5h;

DOI:10.1021/jo00206a040

Reference yield: 79.0%

3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylonitrile (39029-45-3,64520-59-8,64520-60-1) → (S)-4,5-O-isopropylidene-4,5-dihydroxypentanenitrile (94944-62-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol;

upstream raw materials:

(S)-(-)-isopropylidenedioxybutyl bromide

sodium cyanide

(S)-1,2-O-isopropylidene-4-O-<(4-methylphenyl)sulfonyl>-1,2,4-butanetriol

3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylonitrile

Downstream raw materials:

(S)-1,2-O-isopropylidene-5-amino-1,2-pentanediol

(4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-1-ol

(2S)-5-O-benzylpentane-1,2,5-triol

(2S)-1,2-O-isopropylidene-5-O-benzylpentane-1,2,5-triol

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