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96-22-0 Usage

Chemical Properties

3-Pentanone (also known as diethyl ketone) is a member of the class of compounds known as ketones. It is a colorless liquid ketone with an odor like that of acetone. It is soluble in about 25 parts water, but miscible with organic solvents.3-pentanone is an acetone and ethereal tasting compound and can be found in a number of food items such as strawberry guava, ceylon cinnamon, beech nut, and pak choy, which makes 3-pentanone a potential biomarker for the consumption of these food products.

Uses

Different sources of media describe the Uses of 96-22-0 differently. You can refer to the following data:
1. Diethyl ketone is used as a solvent, inmedicine, and in organic synthesis.
2. 3-Pentanone is mainly used as a solvent in paint and a precursor to vitamin E. It is used as a reagent to synthesize ethyl 2-cyano-3,3-diethylacrylate by Knoevenagel condensation. It also shows anticonvulsant effect in several types of mouse seizure models. It serves as an intermediate in the manufacture of pharmaceuticals.
3. 3-Pentanone may be used to evaluate excess molar volumes of its binary mixtures with 1-chloroalkanes at 298.15K and atmospheric pressure.

Definition

ChEBI: A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans.

General Description

A clear colorless liquid with an acetone-like odor. Flash point 55°F. Less dense than water. Vapors heavier than air.

Reactivity Profile

3-Pentanone is incompatible with the following: Strong oxidizers, alkalis, mineral acids, (hydrogen peroxide + nitric acid) .

Health Hazard

Different sources of media describe the Health Hazard of 96-22-0 differently. You can refer to the following data:
1. Liquid causes eye burn. Vapor irritates eyes, nose and throat; can cause headache, dizziness, nausea, weakness, and loss of consciousness.
2. Diethyl ketone is a mild narcotic compoundas well as an irritant. Its acute toxicity is lessthan that of methyl propyl ketone. Exposureto 80,000 ppm for 4 hours was fatal to rats.LD50 value, oral (rats): 2140 mg/kg.

Fire Hazard

HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.

Flammability and Explosibility

Highlyflammable

Safety Profile

Moderately toxic by routes. A skin and eye irritant. Mutation data reported. Dangerous fre hazard when exposed to heat or flame; can react vigorously with oxidzing materials. To fight fire, use alcohol foam, foam, CO2, dry chemical. Reacts with hydrogen peroxide + nitric acid to form a shockand heat sensitive explosive peroxide. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.

Synthesis

Ketonic decarboxylation route3-Pentanone is produced by ketonic decarboxylation of propanoic acid using metal oxide catalysts:2 CH3CH2CO2H → (CH3CH2)2CO + CO2 + H2Oin the laboratory, the reaction can be conducted in a tube furnace.Other way to make 3-pentanone: Acetone + very strong base and then + methylating agent -> butanone. Butanone + very strong base, then + methylating agent -> mixture of 3-methylbutanone and 3-pentanone.Synthesis of 3-pentanone from 1-propanol over CeO2–Fe2O3 catalystsVogel's Textbook of Practical Organic Chemistry

Purification Methods

Dry it with anhydrous CaSO4 or CuSO4, and distil from P2O5 under N2 or under reduced pressure. Further purification is by conversion to the semicarbazone (recrystallise to constant m 139o, from EtOH) which, after drying in vacuo over CaCl2 and paraffin wax, is refluxed for 30minutes with excess oxalic acid, then steam distilled and salted out with K2CO3. Dry with Na2SO4 and distil [Cowan et al. J Chem Soc 171 1940]. [Beilstein 1 IV 3279.]

Waste Disposal

Incineration; molten salt treatment.

Check Digit Verification of cas no

The CAS Registry Mumber 96-22-0 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 9 and 6 respectively; the second part has 2 digits, 2 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 96-22:
(4*9)+(3*6)+(2*2)+(1*2)=60
60 % 10 = 0
So 96-22-0 is a valid CAS Registry Number.
InChI:InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

96-22-0 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
  • Price
  • Detail
  • Alfa Aesar

  • (A15297)  3-Pentanone, 99%   

  • 96-22-0

  • 100ml

  • 320.0CNY

  • Detail
  • Alfa Aesar

  • (A15297)  3-Pentanone, 99%   

  • 96-22-0

  • 500ml

  • 634.0CNY

  • Detail
  • Alfa Aesar

  • (A15297)  3-Pentanone, 99%   

  • 96-22-0

  • 2500ml

  • 1255.0CNY

  • Detail
  • Sigma-Aldrich

  • (127604)  3-Pentanone  ReagentPlus®, ≥99.0% (GC)

  • 96-22-0

  • 127604-100ML

  • 603.72CNY

  • Detail
  • Sigma-Aldrich

  • (127604)  3-Pentanone  ReagentPlus®, ≥99.0% (GC)

  • 96-22-0

  • 127604-500ML

  • 883.35CNY

  • Detail
  • Sigma-Aldrich

  • (127604)  3-Pentanone  ReagentPlus®, ≥99.0% (GC)

  • 96-22-0

  • 127604-1L

  • 1,760.85CNY

  • Detail
  • Sigma-Aldrich

  • (127604)  3-Pentanone  ReagentPlus®, ≥99.0% (GC)

  • 96-22-0

  • 127604-2.5L

  • 994.50CNY

  • Detail
  • Sigma-Aldrich

  • (127604)  3-Pentanone  ReagentPlus®, ≥99.0% (GC)

  • 96-22-0

  • 127604-18L-CS

  • 6,107.40CNY

  • Detail
  • Sigma-Aldrich

  • (345121)  3-Pentanone  ReagentPlus®, ≥99%

  • 96-22-0

  • 345121-100ML

  • 635.31CNY

  • Detail
  • Sigma-Aldrich

  • (345121)  3-Pentanone  ReagentPlus®, ≥99%

  • 96-22-0

  • 345121-1L

  • 1,258.92CNY

  • Detail
  • Supelco

  • (40129-U)  3-Pentanone  analytical standard

  • 96-22-0

  • 40129-U

  • 360.36CNY

  • Detail

96-22-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name pentan-3-one

1.2 Other means of identification

Product number -
Other names dimethyl acetal of 3-hydroxyisovaleric aldehyde

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:96-22-0 SDS

96-22-0Synthetic route

2-pentanol
584-02-1

2-pentanol

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With cerium(III) sulfate; barium bromate In water; acetonitrile for 3.3h; Heating;100%
With calcium hypochlorite In water; acetic acid; acetonitrile at 0℃; for 1h;97%
With calcium hypochlorite In acetic acid; acetonitrile at 0℃; for 1h; Product distribution; Comparing of Ca(OCl)2 and NaOCl oxidations;97%
1-Penten-3-ol
616-25-1

1-Penten-3-ol

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With potassium tert-butylate; trimethyl-4,6,9 hexaza-1,3,4,6,7,9 phospha-5 tricyclo<3.3.1.13,7>decane; dichloro(benzene)ruthenium(II) dimer In tetrahydrofuran at 75℃; for 1.5h; Product distribution; Further Variations:; Catalysts; Solvents;100%
With [Os(η(5)-C5,κ-N-Cp(N))(CH3CN)2]PF6 In tetrahydrofuran-d8 at 60℃; for 1.53333h; Inert atmosphere;100%
With potassium tert-butylate; [RuCl2(η6-p-cymene){κ1-(P)-PPh(OCH2CH2NMe3)2}][SbF6]2 In water at 75℃; for 0.0833333h; Product distribution; Further Variations:; Solvents; Catalysts; Temperatures;99%
phenyl propionate
637-27-4

phenyl propionate

A

ethene
74-85-1

ethene

B

pentan-3-one
96-22-0

pentan-3-one

C

phenol
108-95-2

phenol

Conditions
ConditionsYield
With bis(1,5-cyclooctadiene)nickel (0); triphenylphosphine at 54℃; for 20h; Product distribution; Rate constant; Thermodynamic data; other solvents, reagents, reagents ratio, time, temperature; activation energy, ΔH<*>, ΔS<*>;A 100%
B n/a
C 100%
diethyl(2,2'-bipyridyl)nickel(II)
15218-76-5

diethyl(2,2'-bipyridyl)nickel(II)

propionyl chloride
79-03-8

propionyl chloride

A

NiC2H5(Cl)((C5H4N)2)
79268-77-2

NiC2H5(Cl)((C5H4N)2)

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
In tetrahydrofuran EtCOCl added to toluene soln. of Ni complex; pptd. by addn. of hexane; GLC anal.;A 68%
B 96%
2,2-diethyl-1,3-dioxane
6543-17-5

2,2-diethyl-1,3-dioxane

Acetyl bromide
506-96-7

Acetyl bromide

A

3-bromopropyl acetate
592-33-6

3-bromopropyl acetate

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
In benzene at 40℃; for 72h;A 75%
B 90%
3,3-bis-ethylsulfanyl-pentane
63882-90-6

3,3-bis-ethylsulfanyl-pentane

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With dimethyl sulfoxide at 140℃; for 4h; further dithioacetals;90%
3-pentanone N,N-dimethylhydrazone
16795-73-6

3-pentanone N,N-dimethylhydrazone

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With cerium(III) chloride; silica gel for 0.0833333h; Microwave irradiation;90%
With dihydrogen peroxide; methyltrioxorhenium(VII) In acetic acid; acetonitrile at 0 - 20℃; Product distribution; oxidative cleavage;85%
3,4-diethyl-hexane-3,4-diol
6931-71-1

3,4-diethyl-hexane-3,4-diol

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In trifluoroacetic acid at 30℃; for 0.1h;90%
diethyl(2,2'-bipyridyl)nickel(II)
15218-76-5

diethyl(2,2'-bipyridyl)nickel(II)

A

Ni(CO)2(2,2'-bipyridine)
14917-14-7

Ni(CO)2(2,2'-bipyridine)

B

3,4-hexanedione
4437-51-8

3,4-hexanedione

C

ethene
74-85-1

ethene

D

propionaldehyde
123-38-6

propionaldehyde

E

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With carbon monoxide In tetrahydrofuran THF, room temp., 0.1 h;A 50%
B 0%
C 0%
D 0%
E 90%
C18H26O2

C18H26O2

A

pentan-3-one
96-22-0

pentan-3-one

B

6-(tert-butyl)-2H-chromene

6-(tert-butyl)-2H-chromene

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A n/a
B 90%
2,3-epoxypentane
4016-15-3

2,3-epoxypentane

A

1-Penten-3-ol
616-25-1

1-Penten-3-ol

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With magnesium bromide In N,N-dimethyl-formamide at 130℃; for 1.16667h;A 10.9%
B 89.1%
propionic acid
802294-64-0

propionic acid

A

carbon dioxide
124-38-9

carbon dioxide

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With Mg3Al0.9Ce0.1 mixed oxides at 350℃; Catalytic behavior; Mechanism; Temperature; Reagent/catalyst; Inert atmosphere;A n/a
B 89%
propionic acid
802294-64-0

propionic acid

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With Ce0.8Fe0.2O(2-x) at 350℃; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Flow reactor;88%
catalyst A for 8.17 - 94.03h;19%
With thorium dioxide at 305 - 375℃;
2,2-diethyl-1,3-dioxolane
4362-57-6

2,2-diethyl-1,3-dioxolane

Acetyl bromide
506-96-7

Acetyl bromide

A

bromoethyl acetate
927-68-4

bromoethyl acetate

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
In benzene at 40℃; for 72h;A 69%
B 88%
2,2-diethyl-[1,3]dithiolane
26733-25-5

2,2-diethyl-[1,3]dithiolane

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With ferric nitrate Ambient temperature;87%
With sodium perborate In acetic acid at 25℃; for 4h;85%
3-pentanone oxime
1188-11-0

3-pentanone oxime

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With tetraethyl ammonium permanganate at 20℃; for 0.666667h;87%
With samarium; titanium tetrachloride In tetrahydrofuran at 20℃; for 0.5h;73%
With ammonium chlorochromate; silica gel In diethyl ether; dichloromethane at 38 - 40℃; for 2h;68.6%
C19H24S2

C19H24S2

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane tribromide In methanol; dichloromethane at 20℃; for 0.166667h;87%
pentan-3-one semicarbazone
623-14-3

pentan-3-one semicarbazone

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With aluminum oxide; trimethylammonium chlorochromate In diethyl ether for 0.5h; Heating;86%
With ammonium chlorochromate on aluminum oxide In diethyl ether; dimethyl sulfoxide for 6h; Heating; various conditions;78%
With ammonium chlorochromate; silica gel In diethyl ether; dichloromethane at 38 - 40℃; for 0.5h;76.8%
In diethyl ether; dichloromethane for 0.5h; Oxidation; Heating;
With dimethylammonium chlorochromate; silica gel In diethyl ether; dichloromethane at 38 - 40℃; for 0.5h;
C16H22O2

C16H22O2

A

5,8-dimethyl-2H-chromene

5,8-dimethyl-2H-chromene

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 86%
B n/a
C18H20O2

C18H20O2

A

3H-naphtho[2,1-b]pyran
229-80-1

3H-naphtho[2,1-b]pyran

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 85%
B n/a
4-(2-ethylbut-1-en-1-yl)morpholine
28478-26-4

4-(2-ethylbut-1-en-1-yl)morpholine

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With potassium permanganate on Y-Zeolite In 1,2-dichloro-ethane for 6h; Ambient temperature;84%
With potassium dichromate; sulfuric acid In diethyl ether at 25℃; for 1h;75%
3-pentanone p-nitrophenylhydrazone
75912-31-1

3-pentanone p-nitrophenylhydrazone

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With ammonium chlorochromate on aluminum oxide In dichloromethane at 35 - 40℃; for 3h;84%
With ammonium chlorochromate; silica gel In dichloromethane at 38 - 40℃; for 0.5h;60.5%
In dichloromethane at 35 - 40℃; for 3.7h; Yield given;
C14H17BrO2

C14H17BrO2

A

7-bromobenzopyran
18385-92-7

7-bromobenzopyran

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 82%
B n/a
C15H20O2

C15H20O2

A

7-methyl-2H-chromene
18385-88-1

7-methyl-2H-chromene

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 81%
B n/a
C15H20O2

C15H20O2

A

6-methyl-2H-chromene
18385-83-6

6-methyl-2H-chromene

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 80%
B n/a
C14H17IO2

C14H17IO2

A

6-iodo-2H-benzopyran

6-iodo-2H-benzopyran

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 79%
B n/a
C15H20O2

C15H20O2

A

8-methyl-2H-1-benzopyran
90448-25-2

8-methyl-2H-1-benzopyran

B

pentan-3-one
96-22-0

pentan-3-one

Conditions
ConditionsYield
With 2,3-diazabicyclo[2.2.1]heptane bis-trifluoroacetic acid In ethanol at 140℃; for 12h; Sealed tube;A 76%
B n/a
pentan-3-one
96-22-0

pentan-3-one

acetylene
74-86-2

acetylene

3-ethyl-1-pentyn-3-ol
6285-06-9

3-ethyl-1-pentyn-3-ol

Conditions
ConditionsYield
With potassium tert-butylate In tetrahydrofuran at 0℃;100%
With potassium hydroxide; diethyl ether at 0℃; under 7355.08 Torr;
With diethyl ether; potassium 2-methylbutan-2-olate
pentan-3-one
96-22-0

pentan-3-one

allylmagnesium bromide
1730-25-2

allylmagnesium bromide

3-ethyl-5-hexen-3-ol
1907-46-6

3-ethyl-5-hexen-3-ol

Conditions
ConditionsYield
In tetrahydrofuran at 0 - 20℃; for 1h; Inert atmosphere;100%
With diethyl ether
In tetrahydrofuran at 0℃; for 3h;
pentan-3-one
96-22-0

pentan-3-one

2-pentanol
584-02-1

2-pentanol

Conditions
ConditionsYield
With [(η5-C7H11)Ru(N,N’-bis(1,3,4,5-tetramethylimidazolin-2-ylidene)-1,2-ethanediamine)]BF; potassium hydroxide In isopropyl alcohol at 82℃; for 0.666667h;100%
With Zn(2+)*2BH4(1-)*C6H7NO In acetonitrile at 20℃; for 0.0833333h; Reagent/catalyst; chemoselective reaction;97%
With formic acid; sodium formate; (η5-C4Ph4COHOC4Ph4-η5)(μ-H)(CO)4Ru2 In water at 100℃; for 6.6h;92%
phenylacetylene
536-74-3

phenylacetylene

pentan-3-one
96-22-0

pentan-3-one

3-ethyl-1-phenyl-1-pentyn-3-ol
73830-10-1

3-ethyl-1-phenyl-1-pentyn-3-ol

Conditions
ConditionsYield
Stage #1: phenylacetylene With n-butyllithium In tetrahydrofuran at -78 - 0℃; for 1.58333h;
Stage #2: pentan-3-one In tetrahydrofuran at -78 - 20℃; for 4h;
100%
Stage #1: phenylacetylene With tetrabutyl-ammonium chloride; potassium hydroxide In tetrahydrofuran at 20℃; for 12h; Inert atmosphere; Molecular sieve;
Stage #2: pentan-3-one In tetrahydrofuran at 20℃; for 72h; Inert atmosphere; Molecular sieve;
Stage #3: With water; ammonium chloride In tetrahydrofuran Inert atmosphere; Molecular sieve;
95%
With potassium fluoride on basic alumina at 20℃; for 20h;90%
(S)-1-benzyl-2-methoxyethylamine
64715-80-6

(S)-1-benzyl-2-methoxyethylamine

pentan-3-one
96-22-0

pentan-3-one

(1-Ethyl-propylidene)-((S)-1-methoxymethyl-2-phenyl-ethyl)-amine
77858-04-9

(1-Ethyl-propylidene)-((S)-1-methoxymethyl-2-phenyl-ethyl)-amine

Conditions
ConditionsYield
With trifluoroacetic acid In benzene for 48h; Heating;100%
C2H2CeCl2N
138123-05-4

C2H2CeCl2N

pentan-3-one
96-22-0

pentan-3-one

3-Hydroxy-3-ethylpentanenitrile
17190-27-1

3-Hydroxy-3-ethylpentanenitrile

Conditions
ConditionsYield
With lithium hexamethyldisilazane In tetrahydrofuran for 0.666667h; -78 deg C -> RT;100%
pentan-3-one
96-22-0

pentan-3-one

5,7-bis(trifluoroacetyl)-8-quinolylamine
221636-54-0

5,7-bis(trifluoroacetyl)-8-quinolylamine

1-(9-ethyl-8-methyl-7-trifluoromethyl-[1,10]phenanthrolin-5-yl)-2,2,2-trifluoro-ethane-1,1-diol

1-(9-ethyl-8-methyl-7-trifluoromethyl-[1,10]phenanthrolin-5-yl)-2,2,2-trifluoro-ethane-1,1-diol

Conditions
ConditionsYield
With ammonia; water In acetonitrile at 50℃; for 48h; Condensation; Cyclization;100%
pentan-3-one
96-22-0

pentan-3-one

Merrifield resin, 1 percent DVB cross-linking, DF 11 percent

Merrifield resin, 1 percent DVB cross-linking, DF 11 percent

Et2CO-modified Merrifield resin, 1 percent DVB cross-linking, DF 11 percent

Et2CO-modified Merrifield resin, 1 percent DVB cross-linking, DF 11 percent

Conditions
ConditionsYield
Stage #1: Merrifield resin, 1 percent DVB cross-linking, DF 11 percent With 4,4'-di-tert-butylbiphenyl; lithium In tetrahydrofuran at 20℃; for 24h;
Stage #2: pentan-3-one In tetrahydrofuran at -40℃; for 24h;
Stage #3: With water In tetrahydrofuran
100%
pentan-3-one
96-22-0

pentan-3-one

Merrifield resin, 2 percent DVB cross-linking, DF 57 percent

Merrifield resin, 2 percent DVB cross-linking, DF 57 percent

Et2CO-modified Merrifield resin, 2 percent DVB cross-linking, DF 57 percent

Et2CO-modified Merrifield resin, 2 percent DVB cross-linking, DF 57 percent

Conditions
ConditionsYield
Stage #1: Merrifield resin, 2 percent DVB cross-linking, DF 57 percent With 4,4'-di-tert-butylbiphenyl; lithium In tetrahydrofuran at 20℃; for 24h;
Stage #2: pentan-3-one In tetrahydrofuran at -78℃; for 24h;
Stage #3: With water In tetrahydrofuran
100%
p-tolylhydrazine hydrochloride
637-60-5

p-tolylhydrazine hydrochloride

pentan-3-one
96-22-0

pentan-3-one

2-ethyl-3,5-dimethyl-1H-indole
73177-34-1

2-ethyl-3,5-dimethyl-1H-indole

Conditions
ConditionsYield
at 250℃; for 0.0166667h; Fischer indole synthesis;100%
pentan-3-one
96-22-0

pentan-3-one

naphthalene-1,8-diamine
479-27-6

naphthalene-1,8-diamine

2,2-diethyl-2,3-dihydro-1H-perimidine
43057-66-5

2,2-diethyl-2,3-dihydro-1H-perimidine

Conditions
ConditionsYield
With toluene-4-sulfonic acid In propan-1-ol for 2h; Reflux;100%
With boron trifluoride monohydrate at 0 - 20℃; for 2h;91%
With squaric acid In water at 80℃; for 0.333333h; Green chemistry;91%
Trimethyl orthoacetate
1445-45-0

Trimethyl orthoacetate

pentan-3-one
96-22-0

pentan-3-one

3,3-dimethoxypentane
25636-49-1

3,3-dimethoxypentane

Conditions
ConditionsYield
With p-toluenesulfonic acid monohydrate; sodium methylate In methanol100%
With p-toluenesulfonic acid monohydrate In methanol at 5 - 20℃; for 3.5h;100%
N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

pentan-3-one
96-22-0

pentan-3-one

3-chloro-2-methylpent-2-enal
1679-39-6

3-chloro-2-methylpent-2-enal

Conditions
ConditionsYield
Stage #1: N,N-dimethyl-formamide; trichlorophosphate With N,N-dimethyl-formamide; pentan-3-one at 0 - 20℃; for 6h;
Stage #2: pentan-3-one
100%
pentan-3-one
96-22-0

pentan-3-one

ortho-bromobenzaldehyde
6630-33-7

ortho-bromobenzaldehyde

(E)-1-bromo-2-(2-methylethenyl)benzene
70913-21-2, 74532-86-8, 70968-46-6

(E)-1-bromo-2-(2-methylethenyl)benzene

Conditions
ConditionsYield
With boron trifluoride diethyl etherate In hexane for 2h; Inert atmosphere; Schlenk technique; Reflux; stereoselective reaction;100%
With boron trifluoride diethyl etherate In hexane for 2h; Reflux;48%
With boron trifluoride diethyl etherate In hexane for 1h; Inert atmosphere; Reflux;30%
With boron trifluoride diethyl etherate In hexane at 20℃; for 18h;
pentan-3-one
96-22-0

pentan-3-one

formic acid ethyl ester
109-94-4

formic acid ethyl ester

1-hydroxy-2-methyl-1-penten-3-one potassium salt

1-hydroxy-2-methyl-1-penten-3-one potassium salt

Conditions
ConditionsYield
With potassium hydride In methanol; benzene at 5 - 20℃;100%
ethyl 5-bromo-2-ethylthiophene-3-carboxylate
1150222-64-2

ethyl 5-bromo-2-ethylthiophene-3-carboxylate

pentan-3-one
96-22-0

pentan-3-one

ethyl 2-ethyl-5-(1-ethyl-1-hydroxypropyl)thiophene-3-carboxylate
1150222-86-8

ethyl 2-ethyl-5-(1-ethyl-1-hydroxypropyl)thiophene-3-carboxylate

Conditions
ConditionsYield
Stage #1: ethyl 5-bromo-2-ethylthiophene-3-carboxylate With isopropylmagnesium bromide In tetrahydrofuran at -45℃; Inert atmosphere of argon;
Stage #2: pentan-3-one In tetrahydrofuran at -45 - 20℃;
Stage #3: With water; ammonium chloride In tetrahydrofuran
100%
5-chloro-pyridin-2-yl hydrazine
27032-63-9

5-chloro-pyridin-2-yl hydrazine

pentan-3-one
96-22-0

pentan-3-one

pentan-3-one (5-chloropyridin-2-yl)hydrazone

pentan-3-one (5-chloropyridin-2-yl)hydrazone

Conditions
ConditionsYield
In ethanol for 0.5h; Reflux;100%
pentan-3-one
96-22-0

pentan-3-one

methyl 5-thio-β-L-arabinopyranoside
218906-61-7

methyl 5-thio-β-L-arabinopyranoside

(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxytetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol

(3aR,6S,7R,7aR)-2,2-diethyl-6-methoxytetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol

Conditions
ConditionsYield
With toluene-4-sulfonic acid; trimethyl orthoformate In methanol at 20℃; under 760.051 Torr; for 17h; Inert atmosphere;100%
3-acetyl-4-hydroxybenzoic acid
16357-40-7

3-acetyl-4-hydroxybenzoic acid

pentan-3-one
96-22-0

pentan-3-one

2,2-diethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

2,2-diethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

Conditions
ConditionsYield
With pyrrolidine at 95℃; Temperature;100%
tert-amyl acetate
625-16-1

tert-amyl acetate

(2S,3R,4R)-2-(pentyloxy)-1-tosylpyrrolidine-3,4-diol
1438279-73-2

(2S,3R,4R)-2-(pentyloxy)-1-tosylpyrrolidine-3,4-diol

pentan-3-one
96-22-0

pentan-3-one

(3aR,4S,6aR)-2,2-diethyl-4-(pentyloxy)-5-tosyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

(3aR,4S,6aR)-2,2-diethyl-4-(pentyloxy)-5-tosyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

Conditions
ConditionsYield
With toluene-4-sulfonic acid In dichloromethane at 40℃; for 4h;99.9%
toluene-4-sulfonic acid hydrazide
1576-35-8

toluene-4-sulfonic acid hydrazide

pentan-3-one
96-22-0

pentan-3-one

4-methyl-N’-(pentan-3-ylidene)-benzenesulfonohydrazide
28495-72-9

4-methyl-N’-(pentan-3-ylidene)-benzenesulfonohydrazide

Conditions
ConditionsYield
In methanol at 20℃; Inert atmosphere;99.5%
80%
In methanol at 20℃; Inert atmosphere;77%
4-nitro-o-xylene
99-51-4

4-nitro-o-xylene

pentan-3-one
96-22-0

pentan-3-one

N,N-diethyl-3,4-dimethylaniline
105336-31-0

N,N-diethyl-3,4-dimethylaniline

Conditions
ConditionsYield
With palladium on activated charcoal; platinum on activated charcoal; hydrogen at 65 - 80℃; under 1500.15 - 5625.56 Torr; for 6h; Pressure; Autoclave;99.1%
acetaldehyde
75-07-0

acetaldehyde

pentan-3-one
96-22-0

pentan-3-one

2-hydroxy-3-methyl-4-hexanone
108161-63-3, 108167-08-4, 89794-67-2

2-hydroxy-3-methyl-4-hexanone

Conditions
ConditionsYield
Stage #1: pentan-3-one With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 0.666667h; Inert atmosphere;
Stage #2: acetaldehyde In tetrahydrofuran; hexane at -78℃; for 1.66667h; Inert atmosphere;
99%
Stage #1: pentan-3-one With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 0.333333h;
Stage #2: acetaldehyde In tetrahydrofuran; hexane at -78 - 0℃;
70%
With potassium hydroxide
ethane-1,2-dithiol
540-63-6

ethane-1,2-dithiol

pentan-3-one
96-22-0

pentan-3-one

2,2-diethyl-[1,3]dithiolane
26733-25-5

2,2-diethyl-[1,3]dithiolane

Conditions
ConditionsYield
With cobalt(II) bromide In dichloromethane for 0.5h; Ambient temperature;99%
With silica gel; zirconium(IV) chloride In dichloromethane Ambient temperature; < 5 min;96%
With silica gel; bis(trimethylsilyl)sulphate In dichloromethane for 3h; Ambient temperature;95%
(4-chlorphenyl)magnesium bromide
873-77-8

(4-chlorphenyl)magnesium bromide

pentan-3-one
96-22-0

pentan-3-one

3-(4'-chlorophenyl)pentan-3-ol
76481-35-1

3-(4'-chlorophenyl)pentan-3-ol

Conditions
ConditionsYield
In dichloromethane at 0 - 20℃;99%
In tetrahydrofuran for 0.5h;
pentan-3-one
96-22-0

pentan-3-one

2,4,4-trimethyl-1,3-dioxa-2-silacyclohexane

2,4,4-trimethyl-1,3-dioxa-2-silacyclohexane

A

2-(1-Ethyl-propoxy)-2,4,4-trimethyl-[1,3,2]dioxasilinane

2-(1-Ethyl-propoxy)-2,4,4-trimethyl-[1,3,2]dioxasilinane

B

bis(2,4,4-trimethyl-1,3-dioxa-2-silacyclohexan)-2-yl ether

bis(2,4,4-trimethyl-1,3-dioxa-2-silacyclohexan)-2-yl ether

Conditions
ConditionsYield
With potassium hydroxide In hexane at 60℃; for 1h;A 99%
B n/a
pentan-3-one
96-22-0

pentan-3-one

1,5-diethyl-1H-tetrazole
3641-06-3

1,5-diethyl-1H-tetrazole

Conditions
ConditionsYield
With tin(ll) chloride; trimethylsilylacetylene at 55℃; for 20h;99%
With trifluorormethanesulfonic acid; trimethylsilylazide at 20℃; for 6h; Schmidt Reaction; Inert atmosphere; Sealed tube;66%

96-22-0Relevant articles and documents

High catalytic activity of silicalite in gas-phase ketonisation of propionic acid

Bayahia, Hossein,Kozhevnikova, Elena,Kozhevnikov, Ivan

, p. 3842 - 3844 (2013)

Amorphous silica and crystalline silicalite (MFI structure) are demonstrated to be active and environmentally benign catalysts for propionic acid ketonisation at 450-500 °C to form 3-pentanone. The silicalite is particularly efficient, and its ketonisation selectivity is increased by base modification probably through generation of silanol nests.

Synthesis, crystal structure and catalytic activity of ruthenium(II) carbonyl complexes containing ONO and ONS donor ligands

Ulaganatha Raja,Gowri,Ramesh

, p. 1175 - 1181 (2010)

Diamagnetic ruthenium(II) complexes of the type [Ru(L)(CO)(B)(EPh3)] [where E = As, B = AsPh3; E = P, B = PPh3, py (or) pip and L = dibasic tridentate ligands dehydroacetic acid semicarbazone (abbreviated as dhasc) or dehydroacetic acid phenyl thiosemicarbazone (abbreviated as dhaptsc)] were synthesized from the reaction of [RuHCl(CO)(B)(EPh3)2] (where E = As, B = AsPh3; E = P, B = PPh3, py (or) pip) with different tridentate chelating ligands derived from dehydroacetic acid with semicarbazide or phenylthiosemicarbazide. All the complexes have been characterized by elemental analysis, FT-IR, UV-Vis and 1H NMR spectral methods. The coordination mode of the ligands and the geometry of the complexes were confirmed by single crystal X-ray crystallography of one of the complexes [Ru(dhaptsc)(CO)(PPh3)2] (5). All the complexes are redox active and are monitored by cyclic voltammetric technique. Further, the catalytic efficiency of one of the ruthenium complexes (5) was determined in the case of oxidation of primary and secondary alcohols into their corresponding aldehydes and ketones in the presence of N-methylmorpholine-N-oxide.

CeO2 Facet-Dependent Surface Reactive Intermediates and Activity during Ketonization of Propionic Acid

Guo, Yonghua,Qin, Yuyao,Liu, Huixian,Wang, Hua,Han, Jinyu,Zhu, Xinli,Ge, Qingfeng

, p. 2998 - 3012 (2022/03/03)

CeO2 rods, octahedrons, and cubes exposing well-defined (110), (111), and (100) surfaces, respectively, were synthesized and investigated for the catalytic ketonization of propionic acid. The intrinsic ketonization rates at 350 °C on the rods, octahedrons, and cubes are 54.3, 40.4, and 25.1 mmol·m-2·h-1, respectively, indicating that the (110) facet is the most active surface for ketonization. The reaction was tracked by both in situ infrared and mass spectroscopies under transient conditions, and the results showed that monodentate propionate, a minority surface species, is responsible for the formation of 3-pentanone. In contrast, bidentate propionate, a dominant species on all three surfaces, appears to a spectator for ketonization. Moreover, the ketonization activity can be correlated with relative concentration of monodentate propionate. A density functional theory study showed that the relative concentration of monodentate propionate (or the adsorption energy difference between monodentate and bidentate configurations) at high coverages is strongly dependent on the surface geometry. The stability of monodentate propionate on the (110) surface exposing both the O and Ce sites in the outermost layer with the well-separated Ce sites exhibits little dependence on the propionate coverage. In contrast, strong steric hindrance due to the top layer O atom and the closely packed Ce atoms in (111) destabilizes monodentate propionate significantly at high coverages. This study demonstrates that the surface geometrical structure of CeO2 can determine the abundance of the active monodentate propionate, which, in turn, will determine the catalytic activity of CeO2 for ketonization.

Merging N-Hydroxyphthalimide into Metal-Organic Frameworks for Highly Efficient and Environmentally Benign Aerobic Oxidation

Wang, Man,Liang, Gan,Wang, Yunhao,Fan, Tao,Yuan, Baoling,Liu, Mingxian,Yin, Ying,Li, Liangchun

supporting information, p. 9674 - 9685 (2021/06/09)

Two highly efficient metal-organic framework catalysts TJU-68-NHPI and TJU-68-NDHPI have been successfully synthesized through solvothermal reactions of which the frameworks are merged with N-hydroxyphthalimide (NHPI) units, resulting in the decoration of pore surfaces with highly active nitroxyl catalytic sites. When t-butyl nitrite (TBN) is used as co-catalyst, the as-synthesized MOFs are demonstrated to be highly efficient and recyclable catalysts for a novel three-phase heterogeneous oxidation of activated C?H bond of primary and secondary alcohols, and benzyl compounds under mild conditions. Based on the high efficiency and selectivity, an environmentally benign system with good sustainability, mild conditions, simple work-up procedure has been established for practical oxidation of a wide range of substrates.

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