1-Butanone, 2-hydroxy-3,3-dimethyl-1-phenyl-

Base Information

• Chemical Name: 1-Butanone, 2-hydroxy-3,3-dimethyl-1-phenyl-
• CAS No.: 56346-02-2
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• DSSTox Substance ID: DTXSID00480984
• Nikkaji Number: J398.123A
• Mol file: 56346-02-2.mol

Synonyms:56346-02-2;1-Butanone, 2-hydroxy-3,3-dimethyl-1-phenyl-;SCHEMBL10444753;DTXSID00480984

Chemical Property of 1-Butanone, 2-hydroxy-3,3-dimethyl-1-phenyl-

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(C(=O)C1=CC=CC=C1)O

Technology Process of 1-Butanone, 2-hydroxy-3,3-dimethyl-1-phenyl-

There total 16 articles about 1-Butanone, 2-hydroxy-3,3-dimethyl-1-phenyl- 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: 88.0%

α-(trimethylsiloxy)-1-neopentyl phenyl ketone (56346-01-1) → α-hydroxy-1-neopentyl phenyl ketone (56346-02-2)

Guidance literature:

With sodium acetate; for 2h; Ambient temperature;

DOI:10.1021/jo00007a048

Reference yield: 74.0%

phenyl(trimethylsiloxy)acetonitrile (25438-37-3) + pivalaldehyde (630-19-3) → α-hydroxy-1-neopentyl phenyl ketone (56346-02-2)

Guidance literature:

phenyl(trimethylsiloxy)acetonitrile; With 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex; In tetrahydrofuran; at -20 ℃; for 2h; Inert atmosphere;

pivalaldehyde; In tetrahydrofuran; at -78 ℃; Inert atmosphere;

DOI:10.1021/acs.joc.8b02941

Reference yield: 42.0%

trimethylacetaldehyde cyanohydrin trimethylsilyl ether (88522-73-0) → α-hydroxy-1-neopentyl phenyl ketone (56346-02-2)

Guidance literature:

In diethyl ether;

DOI:10.1016/S0040-4039(00)88265-9

upstream raw materials:

2-hydroxy-3,3-dimethylbutyronitrile

2-Phenyl-[1,3]dithiane

pivalaldehyde

α-(trimethylsiloxy)-1-neopentyl phenyl ketone

Downstream raw materials:

1-phenyl-3,3-dimethyl-1,2-butanedione

pivalaldehyde