[ CAS No. 502-44-3 ]

Name: 502-44-3|Oxepan-2-one|97%
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Product Details of [ 502-44-3 ]

CAS No. :	502-44-3	MDL No. :	MFCD00003267
Formula :	C₆H₁₀O₂	Boiling Point :	225.4±8.0°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	-
M.W :	114.14 g/mol	Pubchem ID :	10401
Synonyms :

Safety of [ 502-44-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 502-44-3 ]

Upstream synthesis route of [ 502-44-3 ]
Downstream synthetic route of [ 502-44-3 ]

[ 502-44-3 ] Synthesis Path-Upstream 1~8

1
[ 502-44-3 ]
[ 4224-70-8 ]

Yield	Reaction Conditions	Operation in experiment
92%	With sulfuric acid; hydrogen bromide In water for 12 h; Inert atmosphere; Reflux	General procedure: Typical procedure: Under a dry argon atmosphere, 48percent HBr aqueous solution (41.0mL, 360mmol) and conc. sulfuric acid (9.6mL) were added dropwise to γ-butyrolactone (3a) (6.10g, 70.9mmol), and the resulting mixture was left undisturbed at room temperature for 2h. Then, after refluxing for 12h, the reaction mixture was cooled to room temperature. To this reaction mixture, 192mL of water was added, and the crude product was extracted with diethyl ether. The combined organic layer was washed with brine, dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated under reduced pressure. The residue was purified by silica gel chromatography eluted with a mixed solvent of ethyl acetate/hexane (1/2v/v). The fraction with an R_f value of 0.44 was collected and dried under reduced pressure to afford 4-bromobutanoic acid (4a) as yellow oil (7.638g, 65percent)
82%	at 20℃; for 7 h; Reflux	General procedure: 4-Butyrolactone (1) (48.2 g, 0.56 mol, 1 equiv) was dissolved in a mixture of 48percent HBr solution (317 mL, 2.8 mol, 5 equiv) and conc H₂SO₄ (76 mL, 1.4 mol, 2.5 equiv) and left at room temperature for 2 h. The mixture was refluxed for 5 h, cooled to room temperature and poured to 1.5 L distilled water. The mixture was extracted with diethyl ether, washed with brine, dried over Na₂SO₄ and concentrated. Distillation of the crude product under reduced pressure (7 mbar) gave 57.0 g (61percent) of colourless oil

Reference： [1] Reactive and Functional Polymers, 2016, vol. 99, p. 1 - 8
[2] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 1, p. 567 - 579
[3] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 9, p. 2896 - 2903
[4] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 23, p. 7681 - 7687
[5] Journal of the American Chemical Society, 1982, vol. 104, # 5, p. 1391 - 1403
[6] Journal of Organic Chemistry, 1975, vol. 40, # 23, p. 3456 - 3458
[7] Tetrahedron Letters, 1981, vol. 22, # 50, p. 5101 - 5104
[8] Journal of the American Chemical Society, 1981, vol. 103, # 17, p. 5183 - 5189
[9] Synthesis, 2008, # 20, p. 3229 - 3236
[10] Beilstein Journal of Organic Chemistry, 2011, vol. 7, p. 1342 - 1346

2
[ 502-44-3 ]
[ 67-56-1 ]
[ 14273-90-6 ]

Reference： [1] Canadian Journal of Chemistry, 2003, vol. 81, # 8, p. 937 - 960
[2] Journal of the American Chemical Society, 2014, vol. 136, # 41, p. 14389 - 14392
[3] Bulletin de la Societe Chimique de France, 1972, p. 4163 - 4170
[4] Synthesis, 1977, p. 112 - 113

3
[ 502-44-3 ]
[ 14273-90-6 ]

Reference： [1] Reactive and Functional Polymers, 2016, vol. 99, p. 1 - 8

4
[ 502-44-3 ]
[ 25542-62-5 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1081 - 1083
[2] Canadian Journal of Chemistry, 1983, vol. 61, p. 2016 - 2021

5
[ 108-94-1 ]
[ 502-44-3 ]
[ 124-04-9 ]
[ 693-23-2 ]
[ 50905-10-7 ]
[ 32673-76-0 ]
[ 142-62-1 ]

Reference： [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 1, p. 72 - 75[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 1, p. 85 - 88

6
[ 502-44-3 ]
[ 25775-90-0 ]

Reference： [1] Journal of Organic Chemistry, 1988, vol. 53, # 5, p. 1064 - 1071

7
[ 502-44-3 ]
[ 6399-81-1 ]
[ 50889-29-7 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1997, vol. 45, # 4, p. 685 - 696

8
[ 502-44-3 ]
[ 50889-29-7 ]

Reference： [1] Beilstein Journal of Organic Chemistry, 2011, vol. 7, p. 1342 - 1346

[ 502-44-3 ] Synthesis Path-Downstream 1~25

1
[ 502-44-3 ]
[ 4224-62-8 ]

Reference： [1]Applied Organometallic Chemistry,2011,vol. 25,p. 443 - 447
[2]Patent: US2839576,1955,
[3]Archiv der Pharmazie,1973,vol. 306,p. 807 - 812

2
[ 108-94-1 ]
[ 502-44-3 ]
[ 124-04-9 ]
[ 693-23-2 ]
[ 50905-10-7 ]
[ 32673-76-0 ]
[ 142-62-1 ]

Reference： [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1986,vol. 35,p. 72 - 75
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1986,p. 85 - 88

3
[ 502-44-3 ]
[ 3198-49-0 ]
6-Hydroxy-hexanoic acid 5-((2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxy-tetrahydro-pyran-2-ylmethoxycarbonyl)-pentyl ester [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 1363 - 1367

4
[ 502-44-3 ]
[ 3041-16-5 ]
poly(ε-caprolactone-b-1,4-dioxan-2-one) block copolymer, M_n (SEC) of poly(ε-caprolactone): 10300, M_n (NMR) of poly(1,4-dioxan-2-one): 32300; monomer(s): ε-caprolactone, 23 wt percent; 1,4-dioxan-2-one, 77 wt percent [ No CAS ]

Reference： [1]Macromolecules,2003,vol. 36,p. 1633 - 1644

5
[ 502-44-3 ]
[ 3041-16-5 ]
poly(ε-caprolactone-b-1,4-dioxan-2-one) block copolymer, M_n (SEC) of poly(ε-caprolactone): 27200, M_n (NMR) of poly(1,4-dioxan-2-one): 7500; monomer(s): ε-caprolactone, 77 wt percent; 1,4-dioxan-2-one, 23 wt percent [ No CAS ]

Reference： [1]Macromolecules,2003,vol. 36,p. 1633 - 1644

6
[ 502-44-3 ]
[ 3041-16-5 ]
poly(ε-caprolactone-b-1,4-dioxan-2-one) block copolymer, M_n (SEC) of poly(ε-caprolactone): 7100, M_n (NMR) of poly(1,4-dioxan-2-one): 4800; monomer(s): ε-caprolactone, 60 wt percent; 1,4-dioxan-2-one, 40 wt percent [ No CAS ]

Reference： [1]Macromolecules,2003,vol. 36,p. 1633 - 1644

7
[ 502-44-3 ]
[ 502-97-6 ]
[ 4511-42-6 ]
polymer, M_n: 48.0 kDa, M_w/M_n: 1.3; monomer(s): L-lactide; ε-caprolactone; glycolide [ No CAS ]