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502-44-3

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502-44-3 Usage

General Description

2-Oxacycloheptanone, also known as 2-oxocycloheptanone or 1,2-epoxy cycloheptanone, is a cyclic organic compound with a seven-membered ring and a ketone functional group. It is a colorless liquid with a pleasant odor and is widely used as an intermediate in the production of pharmaceuticals, perfumes, and other organic compounds. 2-Oxacycloheptanone is also utilized in the synthesis of polymers and as a solvent in various chemical reactions. It is known for its ability to undergo ring-opening reactions, making it an important building block in organic synthesis and drug development. Despite its synthetic importance, 2-oxacycloheptanone is not considered to be highly toxic or hazardous and has a relatively low risk of causing harm to human health or the environment.

Check Digit Verification of cas no

The CAS Registry Mumber 502-44-3 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,0 and 2 respectively; the second part has 2 digits, 4 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 502-44:
(5*5)+(4*0)+(3*2)+(2*4)+(1*4)=43
43 % 10 = 3
So 502-44-3 is a valid CAS Registry Number.
InChI:InChI=1/C15H16Cl3N3O2.C6H10O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;7-6-4-2-1-3-5-8-6/h3,5,8-10H,2,4,6-7H2,1H3;1-5H2

502-44-3 Well-known Company Product Price

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  • (Code)Product description
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  • TCI America

  • (C0702)  ε-Caprolactone  >99.0%(GC)

  • 502-44-3

  • 25mL

  • 120.00CNY

  • Detail
  • TCI America

  • (C0702)  ε-Caprolactone  >99.0%(GC)

  • 502-44-3

  • 500mL

  • 445.00CNY

  • Detail
  • Alfa Aesar

  • (A10299)  epsilon-Caprolactone, 99%   

  • 502-44-3

  • 100g

  • 146.0CNY

  • Detail
  • Alfa Aesar

  • (A10299)  epsilon-Caprolactone, 99%   

  • 502-44-3

  • 500g

  • 271.0CNY

  • Detail
  • Alfa Aesar

  • (A10299)  epsilon-Caprolactone, 99%   

  • 502-44-3

  • 2500g

  • 1059.0CNY

  • Detail
  • Alfa Aesar

  • (A10299)  epsilon-Caprolactone, 99%   

  • 502-44-3

  • 10000g

  • 3378.0CNY

  • Detail
  • Aldrich

  • (704067)  ε-Caprolactone  97%

  • 502-44-3

  • 704067-100G

  • 358.02CNY

  • Detail
  • Aldrich

  • (704067)  ε-Caprolactone  97%

  • 502-44-3

  • 704067-500G

  • 1,168.83CNY

  • Detail

502-44-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name hexano-6-lactone

1.2 Other means of identification

Product number -
Other names 6-Caprolactone monomer

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Adhesives and sealant chemicals,Intermediates
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:502-44-3 SDS

502-44-3Synthetic route

6-Hydroxyhexanoic acid
1191-25-9

6-Hydroxyhexanoic acid

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With soluble asphaltene oxide In methanol at 50℃; for 24h;100%
tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene for 10h; Heating;94%
With molecualar sevies 4A; tetrachlorobis(tetrahydrofuran)hafnium(IV) In toluene at 120℃; for 10h;94%
cyclohexanone
108-94-1

cyclohexanone

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With Fe(AAEMA)3; oxygen; isobutyraldehyde In 1,2-dichloro-ethane under 760 Torr; for 36h; Ambient temperature;100%
With borax; dihydrogen peroxide; N-benzyl-N,N,N-triethylammonium chloride In water; benzene at 55℃; for 24h;100%
With bismuth(lll) trifluoromethanesulfonate In dichloromethane at 20℃; for 0.5h; Baeyer-Villiger oxidation;100%
cyclohexanol
108-93-0

cyclohexanol

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 4h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction;100%
With sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; cyclic chromate ester C7H14CrO4 In dichloromethane Ambient temperature;93%
With dihydrogen peroxide In water at 20℃; for 7h; Baeyer-Villiger-type reaction;92%
cyclohexenone
930-68-7

cyclohexenone

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 5h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction;100%
With benzyl(3,5-bis(trifluoromethyl)phenyl)selenoxide; dihydrogen peroxide In dichloromethane at 22.85℃; for 24h; Baeyer-Villiger oxidation;94%
With dihydrogen peroxide In neat (no solvent) at 20℃; for 6h; Baeyer-Villiger Ketone Oxidation; Green chemistry;
cyclohexenone
930-68-7

cyclohexenone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

cyclohexanone
108-94-1

cyclohexanone

C

cyclohexanol
108-93-0

cyclohexanol

Conditions
ConditionsYield
With Geotrichum candidum CCT 1205 whole cells In aq. phosphate buffer at 28℃; for 24h; pH=6.5; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction;A n/a
B 100%
C n/a
cyclohexanone
108-94-1

cyclohexanone

benzaldehyde
100-52-7

benzaldehyde

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

benzoic acid
65-85-0

benzoic acid

Conditions
ConditionsYield
With oxygen In 1,2-dichloro-ethane at 50℃; for 5h; Catalytic behavior; Reagent/catalyst; Temperature; Time;A 100%
B 100%
peracetic acid
79-21-0

peracetic acid

cyclohexanone
108-94-1

cyclohexanone

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
at 60℃; under 150.015 Torr; for 4h; Pressure;99.2%
With acetone
at 50℃; for 0.13h; Temperature;
1,6-hexanediol
629-11-8

1,6-hexanediol

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With 1,1'-bis-(diphenylphosphino)ferrocene; [RhCl2(p-cymene)]2; potassium carbonate In 4-methyl-2-pentanone for 0.5h; Inert atmosphere; Reflux;99%
With sodium bromite In water; acetic acid for 10h; Ambient temperature;84%
With barium manganate In acetonitrile at 150℃; for 1h; Microwave irradiation;84%
6-Hydroxyhexanoic acid
1191-25-9

6-Hydroxyhexanoic acid

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

1,8-dioxa-cyclotetradecane-2,9-dione
1020-83-3

1,8-dioxa-cyclotetradecane-2,9-dione

Conditions
ConditionsYield
With p-nitrobenzoic anhydride; scandium tris(trifluoromethanesulfonate) In tetrahydrofuran; acetonitrile for 5h; Heating; Yields of byproduct given;A 99%
B n/a
1,6-hexanediol
629-11-8

1,6-hexanediol

cyclohexanone
108-94-1

cyclohexanone

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With wild-type cyclohexanone monooxygenase; Thermoanaerobacter ethanolicus In aq. buffer at 30℃; for 48h; Catalytic behavior; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation; Enzymatic reaction;99%
1,1-Diphenylmethanol
91-01-0

1,1-Diphenylmethanol

cyclohexanone
108-94-1

cyclohexanone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

benzophenone
119-61-9

benzophenone

Conditions
ConditionsYield
Stage #1: 1,1-Diphenylmethanol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 8h;
Stage #2: With bis(3-trifluoromethyl) diselenide In 2,2,2-trifluoroethanol; ethyl acetate at 30℃; for 6h; Catalytic behavior; Solvent; Temperature; Baeyer-Villiger Ketone Oxidation;
A 99%
B 99%
Stage #1: 1,1-Diphenylmethanol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 8h;
Stage #2: With bis(3-trifluoromethyl) diselenide In 2,2,2-trifluoroethanol; ethyl acetate at 30℃; for 6h; Baeyer-Villiger Ketone Oxidation;
A 99%
B 89%
Stage #1: 1,1-Diphenylmethanol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 22h; Baeyer-Villiger Ketone Oxidation;
Stage #2: With ammonium cerium (IV) nitrate; 1,1,1,3',3',3'-hexafluoro-propanol In ethyl acetate at 45℃; for 10h; Catalytic behavior; Solvent; Baeyer-Villiger Ketone Oxidation;
4,4'-dimethylbenzhydrol
885-77-8

4,4'-dimethylbenzhydrol

cyclohexanone
108-94-1

cyclohexanone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

bis(p-methylphenyl)-methanone
611-97-2

bis(p-methylphenyl)-methanone

Conditions
ConditionsYield
Stage #1: 4,4'-dimethylbenzhydrol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 8h;
Stage #2: With bis(3-trifluoromethyl) diselenide In 2,2,2-trifluoroethanol; ethyl acetate at 30℃; for 6h; Baeyer-Villiger Ketone Oxidation;
A 99%
B 99%
Stage #1: 4,4'-dimethylbenzhydrol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 22h; Baeyer-Villiger Ketone Oxidation;
Stage #2: With ammonium cerium (IV) nitrate; 1,1,1,3',3',3'-hexafluoro-propanol In ethyl acetate at 45℃; for 10h; Baeyer-Villiger Ketone Oxidation;
4.4'-Dipropyl-benzhydrol
108396-05-0

4.4'-Dipropyl-benzhydrol

cyclohexanone
108-94-1

cyclohexanone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

4,4'-di-n-propylbenzophenone
64357-93-3

4,4'-di-n-propylbenzophenone

Conditions
ConditionsYield
Stage #1: 4.4'-Dipropyl-benzhydrol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 8h;
Stage #2: With bis(3-trifluoromethyl) diselenide In 2,2,2-trifluoroethanol; ethyl acetate at 30℃; for 6h; Baeyer-Villiger Ketone Oxidation;
A 99%
B 99%
phenyl(4-propylphenyl)methanol
51166-13-3

phenyl(4-propylphenyl)methanol

cyclohexanone
108-94-1

cyclohexanone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

phenyl(4-propylphenyl)methanone
64357-39-7

phenyl(4-propylphenyl)methanone

Conditions
ConditionsYield
Stage #1: phenyl(4-propylphenyl)methanol; cyclohexanone With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 8h;
Stage #2: With bis(3-trifluoromethyl) diselenide In 2,2,2-trifluoroethanol; ethyl acetate at 30℃; for 6h; Baeyer-Villiger Ketone Oxidation;
A 99%
B 99%
cyclohexanone
108-94-1

cyclohexanone

p-benzylbenzohydrol
82639-40-5

p-benzylbenzohydrol

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

(4-benzylphenyl)(phenyl)methanone
58280-04-9

(4-benzylphenyl)(phenyl)methanone

Conditions
ConditionsYield
Stage #1: cyclohexanone; p-benzylbenzohydrol With N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); oxygen In ethyl acetate at 75℃; for 8h;
Stage #2: With bis(3-trifluoromethyl) diselenide In 2,2,2-trifluoroethanol; ethyl acetate at 30℃; for 6h; Baeyer-Villiger Ketone Oxidation;
A 99%
B 99%
hexanedioic acid dimethyl ester
627-93-0

hexanedioic acid dimethyl ester

methyl 6-hydroxycaproate
4547-43-7

methyl 6-hydroxycaproate

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With hydrogen; Supersorbon K at 280℃; for 336h; Product distribution / selectivity; Gas phase;98%
silica gel at 260℃; Product distribution / selectivity; Gas phase;
Cyclohexanone diperoxide
183-84-6

Cyclohexanone diperoxide

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With 6-Hydroxyhexanoic acid; ammonium cerium (IV) nitrate95%
With trimethylsilyl trifluoromethanesulfonate In dichloromethane at 0℃;
With toluene-4-sulfonic acid In various solvent(s)
Adipic acid
124-04-9

Adipic acid

6-Hydroxyhexanoic acid
1191-25-9

6-Hydroxyhexanoic acid

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

cyclopentanone
120-92-3

cyclopentanone

Conditions
ConditionsYield
at 280 - 300℃; Product distribution / selectivity;A 7%
B 94%
sodium phosphate at 290℃; Product distribution / selectivity;A 0.3%
B 77%
tin(IV) oxide at 270℃; Product distribution / selectivity;A 1%
B 73%
sodium hydroxide at 270 - 290℃; Product distribution / selectivity;A 25%
B 58%
sodium borate at 290℃; Product distribution / selectivity;A 0.3%
B 39%
6-hydroxy-hexanoic acid ethyl ester
5299-60-5

6-hydroxy-hexanoic acid ethyl ester

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With zirconium(IV) oxide In toluene at 250℃;90.4%
With chloro-trimethyl-silane; zirconium(IV) oxide In toluene at 300℃;93 % Chromat.
cyclohexanol
108-93-0

cyclohexanol

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

chlorobenzene
108-90-7

chlorobenzene

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 20℃; for 70h;A 89%
B 15%
cyclohexanone
108-94-1

cyclohexanone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

6-Hydroxyhexanoic acid
1191-25-9

6-Hydroxyhexanoic acid

Conditions
ConditionsYield
With dihydrogen peroxide; acetic acid In water at 70℃; for 1h; Reagent/catalyst;A 8.3%
B 85.4%
With 2C32H12BF24(1-)*Sr(2+); dihydrogen peroxide In water; 1,2-dichloro-ethane at 70℃; for 2h; Reagent/catalyst; Time;A 82%
B 10 %Spectr.
With lithium(etherate)2.5 tetrakis(pentafluorophenyl)borate; dihydrogen peroxide In 1,2-dichloro-ethane at 70℃; for 2h; Catalytic behavior; Reagent/catalyst; Time; Baeyer-Villiger Ketone Oxidation;A 77%
B 10 %Spectr.
Adipic acid
124-04-9

Adipic acid

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With hydrogen In water at 375℃; for 5h;85%
With hydrogen; Ru4(CO)82(PBu3)4 In diethyl ether; toluene at 180℃; under 98800 Torr; for 48h; Yield given;
With hydrogen In 1,4-dioxane at 265℃; under 18751.9 Torr;
Multi-step reaction with 2 steps
1: ruthenium(III) chloride trihydrate; tin(II) chloride dihdyrate; perrhenic acid anhydride; hydrogen / water / 3.5 h / 240 °C / 15001.5 - 73507.4 Torr
2: 1,1'-bis-(diphenylphosphino)ferrocene; potassium carbonate; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2 / acetone / 20 h / 100 °C
View Scheme
Multi-step reaction with 3 steps
1: ruthenium(III) chloride trihydrate; tin(II) chloride dihdyrate; perrhenic acid anhydride; hydrogen / water / 3.5 h / 240 °C / 15001.5 - 73507.4 Torr
2: glucose / aq. phosphate buffer / 20 h / 29 - 31 °C / pH 7 / Microbiological reaction
3: cation exchanger / N,N-dimethyl-formamide / 6 h / 150 °C / Molecular sieve
View Scheme
N-nitro-6-caprolactam
91083-87-3

N-nitro-6-caprolactam

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
In chlorobenzene for 12h; Heating;84%
6-Hydroxyhexanoic acid
1191-25-9

6-Hydroxyhexanoic acid

2-chloro-1-ethylpyridinium tetrafluoroborate

2-chloro-1-ethylpyridinium tetrafluoroborate

3,4-dihydro-pyrido[1,2-a]pyrimidin-2-one
5439-14-5

3,4-dihydro-pyrido[1,2-a]pyrimidin-2-one

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
In 1,1-dichloroethane84%
N-nitroso-6-caprolactam
35784-01-1

N-nitroso-6-caprolactam

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
In tetrachloromethane for 6h; Ambient temperature;82%
In tetrachloromethane Heating; Yield given;
at 55℃; Zersetzung,bei 55gradC explosionsartig;
cyclohexanone
108-94-1

cyclohexanone

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

cyclohexanol
108-93-0

cyclohexanol

Conditions
ConditionsYield
at 30℃; for 20h; Saccharomyces cerevisiae 15C(pKR001), YEP-galactose;A 79%
B n/a
cyclohexane
110-82-7

cyclohexane

A

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

B

cyclohexanone
108-94-1

cyclohexanone

C

cyclohexanol
108-93-0

cyclohexanol

Conditions
ConditionsYield
With C49H40N4O2P2RuS; 3-chloro-benzenecarboperoxoic acid In dichloromethane; acetonitrile at 20℃; for 48h; Time; Reagent/catalyst;A 10%
B 11%
C 78%
With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 65℃; for 24h; Product distribution; Mechanism; other solvent;
With supercritical CO2; oxygen; acetaldehyde at 52℃; for 27h; Title compound not separated from byproducts.;
6-hydroxycaproic acid 4-chlorophenyl ester
1228686-31-4

6-hydroxycaproic acid 4-chlorophenyl ester

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With tetrabutylammonium tricarbonylnitrosylferrate In tetrahydrofuran at 80℃; for 24h; Molecular sieve;75%
cis-1,2-cyclohexane
1792-81-0

cis-1,2-cyclohexane

hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

Conditions
ConditionsYield
With Iron(III) nitrate nonahydrate; 9-azabicyclo<3.3.1>nonane-N-oxyl In acetonitrile at 20℃; for 20h;75%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

methanol
67-56-1

methanol

methyl 6-hydroxycaproate
4547-43-7

methyl 6-hydroxycaproate

Conditions
ConditionsYield
With hydrogenchloride Reflux;100%
With sulfuric acid In water for 0.333333h; pH=6;99%
With sulfuric acid at 20℃; for 0.5h;97%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

methyl 6-hydroxycaproate
4547-43-7

methyl 6-hydroxycaproate

Conditions
ConditionsYield
With sulfuric acid In methanol for 0.166667h; Heating;100%
Stage #1: hexahydro-2H-oxepin-2-one With sulfuric acid In methanol for 0.5h; Reflux;
Stage #2: With water; sodium hydroxide In methanol
100%
With potassium carbonate In methanol at 20℃; for 0.5h;93%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly-ε-caprolactone

poly-ε-caprolactone

Conditions
ConditionsYield
[(iPrN)2CNiPr2]3Nd In toluene at 35℃; for 0.0833333h; Product distribution; Further Variations:; Catalysts;100%
(O(SiMe2-N(2-amino-4-methylpyridine))2)2LaLi(THF)3 In tetrahydrofuran at 20℃; for 0.5h; Product distribution; Further Variations:; monomer-to-initiator ratio; Polymerization;74%
[(C5H9C9H6)2Yb(THF)2] In toluene at 20℃; for 1h; Product distribution; Further Variations:; reaction times, monomer-catalyst molar ratios;
With Ti[CH(4-Me-6-tBu(C6H2O))2](NEt2)2 In toluene at 100℃; for 8h; Product distribution; Further Variations:; Reagents;
With bis[2,4,6-triisopropylphenyl]divinyltin(IV); triethylsilylium tetrakis(pentafluorophenyl), toluene adduct In toluene at 25℃; for 24h;1.13 g
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polymer; monomer(s): ε-caprolactone

polymer; monomer(s): ε-caprolactone

Conditions
ConditionsYield
Yb β-diketiminate In toluene at 25℃; for 0.25h;100%
With potassium tert-butylate; triisobutylaluminum In hexane; toluene at 0 - 20℃; for 2h;89%
With novozyme-435 In toluene at 60℃; Kinetics;
With sodium hexano-6-lactamate at 100 - 180℃;
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polymer, Mn = 66000 Da, Mw/Mn = 1.58; monomer(s): ε-caprolactone

polymer, Mn = 66000 Da, Mw/Mn = 1.58; monomer(s): ε-caprolactone

Conditions
ConditionsYield
With bis[tris(triemthylsilyl)methyl]utterbium In toluene at 25℃; for 2h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polycaprolactone, ring opening polimerisation, Mw = 13600, Mn = 11000, Mw/Mn = 1.24; monomer(s): ε-caprolactone

polycaprolactone, ring opening polimerisation, Mw = 13600, Mn = 11000, Mw/Mn = 1.24; monomer(s): ε-caprolactone

Conditions
ConditionsYield
With Ti(OiPr)2[N,N-bis(2-OH-3,5-ditBu-C6H2-CH2-)methylamine] In toluene at 20℃; for 24h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polycaprolactone, ring opening polimerisation, Mw = 15900, Mn = 14300, Mw/Mn = 1.11; monomer(s): ε-caprolactone

polycaprolactone, ring opening polimerisation, Mw = 15900, Mn = 14300, Mw/Mn = 1.11; monomer(s): ε-caprolactone

Conditions
ConditionsYield
With Ti(OiPr)2[N,N-bis(2-OH-3,5-ditBu-C6H2-CH2-)benzylamine] In toluene at 20℃; for 24h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polycaprolactone, ring opening polimerisation, Mw = 12300, Mn = 11400, Mw/Mn = 1.08; monomer(s): ε-caprolactone

polycaprolactone, ring opening polimerisation, Mw = 12300, Mn = 11400, Mw/Mn = 1.08; monomer(s): ε-caprolactone

Conditions
ConditionsYield
With Ti(OiPr)2[N,N-bis(2-OH-3,5-ditBu-C6H2-CH2-)CH2napthylamine] In toluene at 20℃; for 24h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polycaprolactone Mn = 19600, D = 3.58 g mol-1, monomer(s): ε-caprolactone

polycaprolactone Mn = 19600, D = 3.58 g mol-1, monomer(s): ε-caprolactone

Conditions
ConditionsYield
[{CH(PPh2NSiMe3)2}La{(Ph2P)2N}Cl] In toluene at 20℃; for 0.0833333h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polymer, ring-opening polymerization, Mn = 40000, Mw/Mn = 3.1; monomer(s): ε-caprolactone

polymer, ring-opening polymerization, Mn = 40000, Mw/Mn = 3.1; monomer(s): ε-caprolactone

Conditions
ConditionsYield
With N-heterocyclic carbene complex of Fe(II) In toluene at 80℃; for 12h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polymer, Mn = 54500, Mw/Mn = 1.93; monomer(s): ε-caprolactone

polymer, Mn = 54500, Mw/Mn = 1.93; monomer(s): ε-caprolactone

Conditions
ConditionsYield
[(2,6-(tBu)2-4-Me-C6H2-O)2-Sm(DME)2][BPh4]*THF In toluene at 20℃; for 0.05h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polymer, Mn = 84100, Mw/Mn = 1.99; monomer(s): ε-caprolactone

polymer, Mn = 84100, Mw/Mn = 1.99; monomer(s): ε-caprolactone

Conditions
ConditionsYield
(2,6-tBu2-4-MeC6H2O)3Sm(THF)2 In toluene at 20℃; for 0.5h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

polymer, Mn = 265000, Mw/Mn = 1.41; monomer(s): ε-caprolactone

polymer, Mn = 265000, Mw/Mn = 1.41; monomer(s): ε-caprolactone

Conditions
ConditionsYield
((C6H2-tBu2-2,6-Me-4)O)2Sm(II)(tetrahydrofuran)3 complex In toluene at 20℃; for 0.0833333h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 7500, Mw/Mn 1.1 by SEC

poly(ε-caprolactone), Mn 7500, Mw/Mn 1.1 by SEC

Conditions
ConditionsYield
With scandium tris(trifluoromethanesulfonate); benzyl alcohol In toluene at 25℃; for 120h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 3500, Mw/Mn 1.1 by SEC

poly(ε-caprolactone), Mn 3500, Mw/Mn 1.1 by SEC

Conditions
ConditionsYield
With scandium tris(trifluoromethanesulfonate); benzyl alcohol In toluene at 25℃; for 2h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 3700, Mw/Mn 1.5 by SEC

poly(ε-caprolactone), Mn 3700, Mw/Mn 1.5 by SEC

Conditions
ConditionsYield
With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; lanthanum(lll) triflate In toluene at 25℃; for 46h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 3500, Mw/Mn 1.5 by SEC

poly(ε-caprolactone), Mn 3500, Mw/Mn 1.5 by SEC

Conditions
ConditionsYield
With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate In toluene at 25℃; for 47h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2700, Mw/Mn 1.4 by SEC

poly(ε-caprolactone), Mn 2700, Mw/Mn 1.4 by SEC

Conditions
ConditionsYield
With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; neodymium(III) trifluoromethanesufonate In toluene at 25℃; for 35h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2400, Mw/Mn 1.4 by SEC

poly(ε-caprolactone), Mn 2400, Mw/Mn 1.4 by SEC

Conditions
ConditionsYield
With europium(III) trifluoroacetate; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate In toluene at 25℃; for 49h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 3400, Mw/Mn 1.5 by SEC

poly(ε-caprolactone), Mn 3400, Mw/Mn 1.5 by SEC

Conditions
ConditionsYield
With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; gadolinium(III) trifluoromethanesulfonate In toluene at 25℃; for 48h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 4400, Mw/Mn 1.4 by SEC

poly(ε-caprolactone), Mn 4400, Mw/Mn 1.4 by SEC

Conditions
ConditionsYield
With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; lutetium triflate In toluene at 25℃; for 47h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2900, Mw/Mn 1.1 by SEC

poly(ε-caprolactone), Mn 2900, Mw/Mn 1.1 by SEC

Conditions
ConditionsYield
With benzyl alcohol; lanthanum(lll) triflate In toluene at 25℃; for 3h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2500, Mw/Mn 1.2 by SEC

poly(ε-caprolactone), Mn 2500, Mw/Mn 1.2 by SEC

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolium hexafluoroantimonate; gadolinium(III) trifluoromethanesulfonate In toluene at 25℃; for 29h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2000, Mw/Mn 1.3 by SEC

poly(ε-caprolactone), Mn 2000, Mw/Mn 1.3 by SEC

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolium hexafluoroantimonate In toluene at 25℃; for 29h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2100, Mw/Mn 1.4 by SEC

poly(ε-caprolactone), Mn 2100, Mw/Mn 1.4 by SEC

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolium hexafluoroantimonate In toluene at 25℃; for 23h;100%
hexahydro-2H-oxepin-2-one
502-44-3

hexahydro-2H-oxepin-2-one

poly(ε-caprolactone), Mn 2000, Mw/Mn 1.4 by SEC

poly(ε-caprolactone), Mn 2000, Mw/Mn 1.4 by SEC

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolium hexafluoroantimonate In toluene at 25℃; for 23h;100%

502-44-3Relevant articles and documents

Green Oxidation of Ketones to Lactones with Oxone in Water

Bertolini, Valentina,Appiani, Rebecca,Pallavicini, Marco,Bolchi, Cristiano

, p. 15712 - 15716 (2021/11/01)

Cyclic ketones were quickly and quantitatively converted to 5-, 6-, and 7-membered lactones, very important synthons, by treatment with Oxone, a cheap, stable, and nonpollutant oxidizing reagent, in 1 M NaH2PO4/Na2HPO4 water solution (pH 7). Under such simple and green conditions, no hydroxyacid was formed, thus making the adoption of more complex and non-eco-friendly procedures previously developed to avoid lactone hydrolysis unnecessary. With some changes, the method was successfully applied also to water-insoluble ketones such as adamantanone, acetophenone, 2-indanone, and the challenging cycloheptanone.

Aliphatic C–H hydroxylation activity and durability of a nickel complex catalyst according to the molecular structure of the bis(oxazoline) ligands

Hikichi, Shiro,Izumi, Takashi,Matsuba, Naki,Nakazawa, Jun

, (2021/07/13)

Applicability of the oxazoline-based compounds, bis(2-oxazolynyl)methane (BOX) and 2,6-bis(2-oxazolynyl)pyridine (PyBOX), as supporting ligands of nickel(II) complexes for the catalysis of aliphatic C–H hydroxylation with m-CPBA (meta-chloroperoxybenzoic acid) was explored. Substituent groups at the fourth and fifth positions of oxazoline rings and the bridgehead carbon atom of the BOX derivatives affected the catalytic performances toward cyclohexane hydroxylation. Presence of dioxygen led to a reduced catalytic performance of the nickel complexes, except in the case of a fully substituted BOX ligand complex.

Method for preparing epsilon-caprolactone, 6-hydroxyhexanoic acid and esters thereof from tetrahydrofuranacetic acid and esters thereof

-

Paragraph 0005; 0024, (2021/05/29)

The invention provides a method for preparing epsilon-caprolactone and 6-hydroxyhexanoic acid and esters thereof from tetrahydrofuranacetic acid and esters thereof, which comprises the following steps: in a solvent, in a reducing atmosphere and under the action of a catalyst, carrying out reduction reaction on tetrahydrofuranacetic acid and ester compounds thereof under the conditions that the pressure is 0.1-10MPa and the temperature is 20-200 DEG C for 0.5-48 hours, separating the catalyst, and distilling out the solvent, so that the target products epsilon-caprolactone, 6-hydroxyhexanoic acid and ester compounds of 6-hydroxyhexanoic acid are obtained. According to the method, efficient conversion of bio-based tetrahydrofuranacetic acid and esters thereof is realized under relatively mild conditions, the produced epsilon-caprolactone and 6-hydroxycaproic acid and ester compounds thereof are polymer monomers and are wide in application, and the application range of biomass is expanded; and meanwhile, the dilemma that the preparation of [epsilon]-caprolactone, 6-hydroxycaproic acid and ester thereof must depend on fossil resources is solved.

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