2-((1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl)acetonitrile

Base Information

• Chemical Name: 2-((1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl)acetonitrile
• CAS No.: 110847-02-4
• Molecular Formula: C₁₀H₁₅NO
• Molecular Weight: 165.235
• Hs Code.: 29269095
• DSSTox Substance ID: DTXSID00369220
• Nikkaji Number: J497.781E
• Mol file: 110847-02-4.mol

Synonyms:110847-02-4;2-((1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl)acetonitrile;2-[(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile;(1R,3S)-2,2-DIMETHYL-3-(2-OXOPROPYL)-CYCLOPROPANEACETONITRILE;DIMETHYLTINSULFIDE;ST50405405;SCHEMBL7728671;DTXSID00369220;KRZTYSCUOUIFHR-BDAKNGLRSA-N;(1R,3S)-2,2-DIMETHYL-3-(2-OXOPROPyl)cycloPROPANEACETONITRILE;(1R)-2alpha-(2-Oxopropyl)-3,3-dimethylcyclopropane-1alpha-acetonitrile

Chemical Property of 2-((1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl)acetonitrile

Chemical Property:

• Vapor Pressure: 0.00716mmHg at 25°C
• Refractive Index: 1.458-1.46
• Boiling Point: 132-133℃(7mmHg)
• Flash Point: 116.9°C
• PSA: 40.86000
• Density: 0.96
• LogP: 2.15138
• Storage Temp.: 0-6°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 165.115364102
• Heavy Atom Count: 12
• Complexity: 246

Purity/Quality:

98%min ^*data from raw suppliers

[2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl]acetonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC1C(C1(C)C)CC#N
• Isomeric SMILES: CC(=O)C[C@H]1[C@H](C1(C)C)CC#N

Technology Process of 2-((1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl)acetonitrile

There total 2 articles about 2-((1R,3S)-2,2-Dimethyl-3-(2-oxopropyl)cyclopropyl)acetonitrile 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: 58.0%

3-morpholinocaran-4-one oxime (131447-84-2) → [(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)-cyclopropyl]-acetonitrile (110847-02-4)

Guidance literature:

With phosphorus pentachloride; In chloroform; at -25 ℃; for 1.5h;

Reference yield: 50.0%

(+)-4β-Amino-3α-hydroxy-cis-carane (72552-26-2) → [(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)-cyclopropyl]-acetonitrile (110847-02-4)

Guidance literature:

With sodium dihydrogenphosphate; sodium chloride; In acetonitrile; pH 4; electrolysis (Pt electrodes, 5.0 F/mol);

DOI:10.1246/cl.1987.1469

Reference yield:

[(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)-cyclopropyl]-acetonitrile (110847-02-4) → (1R,3S)-2,2-dimethyl-3-<(2S)-2-(p-toluenesulfonyloxy)propyl>cyclopropaneacetonitrile (144686-83-9)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂O; ethanol / 72 h / Ambient temperature; baker's yeast, glucose

2: 86 percent / Et₃N / benzene

With triethylamine; In ethanol; water; benzene;

DOI:10.1016/S0957-4166(00)82103-5

upstream raw materials:

3-morpholinocaran-4-one oxime

(+)-4β-Amino-3α-hydroxy-cis-carane

Downstream raw materials:

(1R,3S)-2,2-dimethyl-3-<(2S)-2-(p-toluenesulfonyloxy)propyl>cyclopropaneacetonitrile

(1R,3S)-2,2-dimethyl-3-cyanocyclopropaneacetonitrile

(+)-Dihydrochrysanthemolactone

(-)-cis-dihydrochrysanthemolactone

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