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[ CAS No. 40834-42-2 ]

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2D
Chemical Structure| 40834-42-2
Chemical Structure| 40834-42-2
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Product Details of [ 40834-42-2 ]

CAS No. :40834-42-2MDL No. :MFCD07782086
Formula : C5H6O3 Boiling Point : 328.1°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :114.10Pubchem ID :115301
Synonyms :

Computed Properties of [ 40834-42-2 ]

TPSA : 46.5 H-Bond Acceptor Count : 3
XLogP3 : -0.4 H-Bond Donor Count : 1
SP3 : 0.40 Rotatable Bond Count : 0

Safety of [ 40834-42-2 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40834-42-2 ]

  • Upstream synthesis route of [ 40834-42-2 ]
  • Downstream synthetic route of [ 40834-42-2 ]

[ 40834-42-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 616-02-4 ]
  • [ 931-23-7 ]
  • [ 40834-42-2 ]
YieldReaction ConditionsOperation in experiment
60% With lithium tri-t-butoxyaluminum hydride In tetrahydrofuran at -30 - -15℃; for 3.00 h; Inert atmosphere A solution of 5.34 g LiAlH(t-BuO)3 (21.00 mmol) in 40 cm3 anhydrous THF was added dropwise over a 30-min period to a solution of 1.68 g citraconic anhydride (6, 15.00 mmol) in 50 cm3 anhydrous THF under a nitrogen atmosphere at - 30 C. The temperature was maintained at - 15 C for 3 h and then the reaction mixture was warmed to ambient temperature. The reaction was quenched with 50 cm3 1 M HCl, the solution was saturated with NaCl, the crude product was extracted with EtOAc (3 9 50 cm3), and the combined organic fraction was dried over MgSO4. The solvent was removed in vacuo. Purification by column chromatography (SiO2, 20percent AcOEt in petroleum ether) afforded 7a (1.023 g,60percent) and 7b (116 mg, 7percent) as yellow oils. TLC: Rf = 0.16 (for 7a), 0.15 (for 7b) (20percent AcOEt in petroleum ether). 7a: 1H NMR (400 MHz, acetone-d6): d = 6.67 (bs, 1H),6.02 (bs, 1H), 5.87 (p, J = 1.5 Hz, 1H), 2.08 (d,J = 1.5 Hz, 3H) ppm; 13C NMR (100 MHz, acetone-d6):d = 171.30 ([C\), 166.65 ([C\), 118.68 (CH), 100.25(CH), 13.15 (CH3) ppm; MS (EI): m/z (percent) = 114.0 ([M?],2), 113.0 (7), 86.0 (61), 85.0 (13), 69.0 (100), 68.0 (82),41.1 (50), 40.1 (65), 39.1 (93).
Reference: [1] Monatshefte fur Chemie, 2018, vol. 149, # 8, p. 1475 - 1480
  • 2
  • [ 123-38-6 ]
  • [ 298-12-4 ]
  • [ 40834-42-2 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 7, p. 627 - 640
[2] Patent: WO2012/7814, 2012, A2. Location in patent: Page/Page column 21-22
  • 3
  • [ 4744-08-5 ]
  • [ 10024-89-2 ]
  • [ 6000-59-5 ]
  • [ 40834-42-2 ]
Reference: [1] Patent: US5464865, 1995, A
  • 4
  • [ 123-38-6 ]
  • [ 563-96-2 ]
  • [ 40834-42-2 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 24, p. 4889 - 4894
  • 5
  • [ 83803-81-0 ]
  • [ 40834-42-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2007, vol. 55, # 9, p. 1365 - 1370
  • 6
  • [ 203131-19-5 ]
  • [ 40834-42-2 ]
Reference: [1] Synlett, 1998, # 1, p. 31 - 32
  • 7
  • [ 616-02-4 ]
  • [ 40834-42-2 ]
  • [ 6124-79-4 ]
  • [ 22122-36-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 1734 - 1743
  • 8
  • [ 78920-07-7 ]
  • [ 40834-42-2 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 24, p. 4889 - 4894
  • 9
  • [ 78920-13-5 ]
  • [ 40834-42-2 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 24, p. 4889 - 4894
  • 10
  • [ 26315-61-7 ]
  • [ 51043-49-3 ]
  • [ 40834-42-2 ]
  • [ 109745-72-4 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 21, p. 4788 - 4790
[2] Journal of Organic Chemistry, 1987, vol. 52, # 21, p. 4788 - 4790
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