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[ CAS No. 25597-16-4 ]

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2D
Chemical Structure| 25597-16-4
Chemical Structure| 25597-16-4
Structure of 25597-16-4 *Storage: {[proInfo.prStorage]}

Quality Control of [ 25597-16-4 ]

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Related Doc. of [ 25597-16-4 ]

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Product Details of [ 25597-16-4 ]

CAS No. :25597-16-4MDL No. :MFCD00009903
Formula :C6H7F3O2Boiling Point :-
Linear Structure Formula :-InChI Key :N/A
M.W :168.11Pubchem ID :5371261
Synonyms :

Computed Properties of [ 25597-16-4 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 25597-16-4 ]

Signal Word:DangerClass3
Precautionary Statements:P261-P305+P351+P338UN#:3272
Hazard Statements:H226-H319-H335Packing Group:
GHS Pictogram:

Application In Synthesis of [ 25597-16-4 ]

  • Downstream synthetic route of [ 25597-16-4 ]

[ 25597-16-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 25597-16-4 ]
  • [ 406-94-0 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In tetrahydrofuran; EXAMPLE 14 STR89 Step A: Preparation of 4,4,4-Trifluorocrotonic acid A solution of [25597-16-4]ethyl 4,4,4-trifluorocrotonate (9.85g, 65.9 mmole) and 1N NaOH (92.3 mL, 92.3 mmole) in THF (24 mL) was stirred at room temperature for 3 hours. The pH was brought to 1 with conc. HCl and the mixture extracted with Et2 O (3*). The combined extracts were dried (MgSO4) and concentrated in vacuo to afford the title compound as an oil. NMR (CDCl3): delta 6.55 (d, 1H); 6.89 (dq, 1H).
  • 2
  • [ 25597-16-4 ]
  • [ 83706-94-9 ]
YieldReaction ConditionsOperation in experiment
82% With aluminum (III) chloride; lithium aluminium tetrahydride; In diethyl ether; at 0℃; for 2h;Inert atmosphere; According to the literature, to a solution of LiAlH4 (2.7 g, 71.0 mmol, 1.5 equiv)in dry Et2O (26 mL) under argon atmosphere was added dropwise a solution of AlCl3(4.44 g, 33.2 mmol, 0.7 equiv.) in dry Et2O (26 mL). After 20 min of stirring at 0 oC, ,a solution of ethyl (E)-4,4,4-trifluorocrotonate (8.0 g, 47.6 mmol, 1.0 equiv) in dryEt2O (40 mL) was added dropwise. The resulting mixture was allowed to stir at 0 oCfor 2 h. A saturated aqueous solution of Na2SO4 was then added (Caution: veryexothermic reaction). The mixture was filtrated and the solid was washed several times with Et2O. The organic layers were combined and washed with brine and driedover MgSO4. The solvent was removed by thorough distillation at atmosphericpressure to afford (E)-4,4,4-trifluorobut-2-en-1-ol (5.15 g, 82%) as a colorless oilwhich was used without any further purification.
With aluminum (III) chloride; lithium aluminium tetrahydride; In diethyl ether; at 0℃; for 2h;Inert atmosphere; To a solution of LiAlH4 (1.35g, 35.5mmol, 1.5equiv.) in dry Et2O (13.0mL) under argon atmosphere was added dropwise a solution of AlCl3 (2.22g, 16.6mmol, 0.7equiv.) in dry Et2O (6.5mL). After 20min of stirring at 0C, a solution of ethyl (E)-4,4,4-trifluorocrotonate (4.00g, 23.8mmol, 1.0 equiv.) in dry Et2O was added dropwise. The resulting mixture was allowed to stir at 0C for 2 h. A saturated aqueous solution of Na2SO4 was then added (Caution: very exothermic reaction). The mixture was filtrated and the solid was washed several times with Et2O. The organic layers were combined and washed with brine and dried over MgSO4. Solvent was removed by thorough distillation at atmospheric pressure to afford (E)-4,4,4-trifluorobut-2-en-1-ol (7) as a colorless oil which was used without any further purification.
  • 3
  • [ 25597-16-4 ]
  • [ 110-70-3 ]
  • ethyl 3-(N-(methyl)(2-N-methylaminoethyl))-4,4,4-trifluorobutanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% In tetrahydrofuran; at 20℃; under 750.075 Torr; for 24h; General procedure: Classical conditions (procedure A): Solution of binucleophile 2 (1 mmol) in THF, or EtOH was added to enoate 1 (1 mmol). This mixture was kept at room temperature for 24 h or heated in a sealed tube at 140 C for 9 h. The solvent was removed in vacuo and residue was separated by column chromatography (Silica gel, CHCl3: MeOH 95:5 (for compounds 5a, 6), or Et2O/hexane 2:1(for compounds 4b, 4c) or pure ether (for compound 4a)).
  • 4
  • [ 25597-16-4 ]
  • [ 363-57-5 ]
YieldReaction ConditionsOperation in experiment
With bromine; In tetrachloromethane; at 20℃;Reflux; Inert atmosphere; An Alternative Preparation of 1-D-l : Ethyl 3-phenyl-4-(trifluoromethyl)isoxazole-5- carboxylic acid starting with ethyl 4,4,4-trifluorobut-2-enoate; 1-D-l. Ethyl 2,3-dibromo-4,4,4-trifluorobutanoate; Br L /COOEtBr (1-D-l) [00129] Bromine (18.4 mL, 357 mmol) was added dropwise over 30 minutes to a solution of (E)-ethyl 4,4,4-trifluorobut-2-enoate (50 g, 297 mmol) in carbon tetrachloride (50 mL) at room temperature under nitrogen. The resulting dark red solution was refluxed for 4 hours. Additional bromine (2ml) was added and heating was continued until the HPLC analysis showed that the starting material had been consumed. The reaction mixture was concentrated under reduced pressure to give light brown oil which used in the next step without purification. HPLC (XBridge 5mu Cl 8 4.6x50 mm, 4 mL/min, Solvent A: 10 % MeOH/water with 0.2 % H3PO4, Solvent B: 90 % MeOH/water with 0.2 % H3PO4, gradient with 0-100 % B over 4 minutes): 2.96 and 3.19 minutes.
With bromine; In tetrachloromethane; at 20℃;Inert atmosphere; Reflux; Preparation of Int-I-E: Ethyl 2,3-dibromo-4,4,4-trifluorobutanoateBri /COOEtBr (Int-I-E)[00171] Bromine (18.4 mL, 357 mmol) was added dropwise over 30 minutes to a solution of commercially available (E)-ethyl 4,4,4-trifluorobut-2-enoate (50 g, 297 mmol) in carbon tetrachloride (50 mL) at room temperature under nitrogen. The resulting dark red solution was refluxed for 4 hours. Additional bromine (2ml) was added and heating was continued until the HPLC analysis showed that the starting material had been consumed. The reaction mixture was concentrated under reduced pressure to give light brown oil which used in the next step without purification. HPLC (XBridge 5mu Cl 8 4.6x50 mm, 4 mL/min, solvent A: 10 % MeOH/water with 0.2 % H3PO4, solvent B: 90 % MeOH/water with 0.2 % H3PO4, gradient with 0-100 % B over 4 minutes): 2.96 and 3.19 minutes.
With bromine; In tetrachloromethane; at 20℃; for 4.5h;Inert atmosphere; Reflux; Bromine (18.4 mL, 357 mmol) was added dropwise over 30 minutes to a solution of commercially available (E)-ethyl 4,4,4-trifluorobut-2-enoate (50 g, 297 mmol) in carbon tetrachloride (50 mL) at room temperature under nitrogen. The resulting dark red solution was refluxed for 4 hours. Additional bromine (2ml) was added and heating was continued until the HPLC analysis showed that the starting material had been consumed. The reaction mixture was concentrated under reduced pressure to give light brown oil which used in the next step without purification. HPLC (XBridge 5mu C18 4.6x50 mm, 4 mL/min, solvent A: 10 % MeOH/water with 0.2 % H3PO4, solvent B: 90 % MeOH/water with 0.2 % H3PO4, gradient with 0-100 % B over 4 minutes): 2.96 and 3.19 minutes.
With bromine; In tetrachloromethane; for 4h;Inert atmosphere; Reflux; Bromine (18.4 mL, 357 mmol) was added dropwise over 30 minutes to a solution of (E)-ethyl 4,4,4-trifluorobut-2-enoate (50 g, 297 mmol) in carbon tetrachloride (50 mL) at room temperature under nitrogen. The resulting dark red solution was refluxed for 4 hours. Additional bromine (2 ml) was added and heating was continued until the HPLC analysis showed that the starting material had been consumed. The reaction mixture was concentrated under reduced pressure to give light brown oil. HPLC (XBridge 5mu CI 8 4.6x50 mm, 4 mL/min, solvent A: 10% MeOH/water with 0.2% H3PO4, solvent B: 90% MeOH/water with 0.2% H3PO4, gradient with 0-100% B over 4 minutes): 2.96 and 3.19 minutes.
With bromine; In tetrachloromethane; at 20℃;Inert atmosphere; Reflux; An Alternative Preparation of ethyl 3-(pyridin-2-yl)-4-(trifluoromethyl)isoxazole-5- carboxylate (IB); 1-B-l. Ethyl 2,3 -dibromo-4,4,4-trifluorobutanoate: Br 1 ,COOEtBr (1-B-l)[00110] Bromine (18.4 mL, 357 mmol) was added dropwise over 30 minutes to a solution of (E)-ethyl 4,4,4-trifluorobut-2-enoate (50 g, 297 mmol) in carbon tetrachloride (50 mL) at room temperature under nitrogen. The resulting dark red solution was refluxed for 4 hours. Additional bromine (2ml) was added and heating was continued until the HPLC analysis showed that the starting material had been consumed. The reaction mixture was concentrated under reduced pressure to give light brown oil which used in the next step without purification. HPLC (XBridge 5mu Cl 8 4.6x50 mm, 4 mL/min, Solvent A: 10 % MeOH/water with 0.2 % H3PO4, Solvent B: 90 % MeOH/water with 0.2 % H3PO4, gradient with 0-100 % B over 4 minutes): 2.96 and 3.19 minutes.

  • 5
  • [ 25597-16-4 ]
  • [ 93102-05-7 ]
  • [ 152188-51-7 ]
YieldReaction ConditionsOperation in experiment
99% With trifluoroacetic acid; In dichloromethane; for 16h;Inert atmosphere; Reflux; To a solution of ethyl (E)-4,4,4-trifluorocrotonate (CAS 25597-16-4, 6.0 g, 36 mmol) and TFA (0.55 mL, 7 mmol) in DCM (60 mL) at about 0 C. was added N-(methoxymethyl)-N-[(trimethylsilyl)methyl]-benzenemethanamine (CAS 93102-05-7, 16.85 g, 71 mmol) over a period of about 20 minutes. The reaction mixture was then heated at reflux for 16 h. It was diluted with DCM (100 mL), washed with saturated aqueous NaHCO3 solution (2*100 mL), water (100 mL), and brine (50 mL). The DCM extracts were dried over Na2SO4, filtered and concentrated. The residue was purified by chromatography to provide the title compound C164. Yield: 10.5 g (99%). 1H NMR (400 MHz, dmso-d6) delta 7.23-7.34 (m, 5H), 4.07-4.15 (m, 2H), 3.64 (d, 1H), 3.54 (d, 1H), 3.35-3.41 (m, 1H), 3.12 (q, 1H), 2.81 (t, 2H), 2.69-2.73 (m, 1H), 2.55-2.59 (m, 1H), 1.17 (t, 3H).
  • 6
  • [ 25597-16-4 ]
  • [ 69555-14-2 ]
  • [ 185909-33-5 ]
YieldReaction ConditionsOperation in experiment
85% A mixture of ethyl 2-((diphenylmethylene)amino)acetate (CAS 69555-14-2, 1.9 g, 7 mmol), benzyltriethyl NH4Cl (0.3 g, 1.3 mmol), 10% aqueous NaOH (10 mL) and DCM (10 mL) was stirred at about 0 C. for about 15 min. Following the addition of (E)-ethyl 4,4,4-trifluorobut-2-enoate (CAS 25597-16-4, 1 mL, 7 mmol) the mixture was stirred vigorously for about 90 min at about 0 C. The DCM was separated and the aqueous phase was extracted with DCM. The combined DCM extracts were washed with brine, dried over MgSO4, filtered and concentrated to provide the title compound C136. Yield: 2.6 g (85%). 1H NMR (400 MHz, CDCl3) delta 7.62-7.67 (m, 2H), 7.43-7.50 (m, 4H), 7.31-7.38 (m, 2H), 7.14-7.20 (m, 2H), 4.43 (d, 1H), 4.13-4.25 (overlapping q, 4H), 3.62-3.74 (m, 1H), 3.12 (dd, 1H), 2.81 (dd, 1H), 1.27 (overlapping t, 6H).
  • 7
  • [ 25597-16-4 ]
  • [ 73183-34-3 ]
  • ethyl 4,4,4-trifluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With methanol; copper(l) iodide; potassium carbonate; In tetrahydrofuran; at 20℃; for 30h;Inert atmosphere; General procedure: To an oven dried 10 mL round bottom flask equipped with a magnetic stirring bar, CuI (0.015 mmol, 2.9 mg) and K2CO3 (0.51 mmol, 70.5 mg) were azeotropically dried with anhydrous THF twice. Then 1 mL of anhydrous THF was added and the mixture was stirred for 20 min at room temperature. Then bis(pinacolato)diboron (0.36 mmol, 91.4 mg) in 0.5 mL anhydrous THF was added. After 5 min, the substrate (0.3 mmol) in 0.5 mL anhydrous THF was added, followed by MeOH (0.03mL). The mixture was stirred for 30 h at room temperature. After reaction, the mixture was extracted with ethyl acetate for three times. The combined organic phases were washed with brine, dried over Na2SO4, filtered, concentrated and purified by flash chromatography to afford the desired product
  • 8
  • [ 75-52-5 ]
  • [ 25597-16-4 ]
  • [ 328-62-1 ]
YieldReaction ConditionsOperation in experiment
98% With N,N,N',N'-tetramethylguanidine; at 20℃; for 13h;Inert atmosphere; A mixture of 4.203 g (25 mmol) of [25597-16-4]ethyl 4,4,4-trifluorocrotonate, 20 mL of nitromethane and ca. 0.576 g (5 mmol) of tetramethyl guanidine was stirred for 13 hours at room temperature, and then diluted with water and acidified by the addition of 0.5 M sulfuric acid. The mixture was extracted three times with diethyl ether. The combined ether extracts were washed with water, and then brine, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give 5.601 g (98%) of 4,4,4-trifluoro-3-nitromethyl-butyric acid ethyl ester as an amber oil.
98% With N,N,N',N'-tetramethylguanidine; at 20℃; for 13h; Step 1[0074] A mixture of 4.203 g (25 mmol) of [25597-16-4]ethyl 4,4,4-trifluorocrotonate, 20 mL of nitromethane and ca 0.576 g (5 mmol) of tetramethyl guanidine were stirred for 13 hours at room temperature, and then diluted with water and acidified by the addition of 0.5 M sulfuric acid. The mixture was extracted three times with diethyl ether. The combined ether extracts were washed with water, and then brine, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give 5.60 1 g (98%) of 4,4,4-trifluoro-3-nitromethyl-butyric acid ethyl ester as an amber oil.
  • 9
  • [ 25597-16-4 ]
  • [ 5570-18-3 ]
  • 4-(trifluoromethyl)-3,4-dihydroquinolin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With [Rh(OH)(cod)]2; potassium carbonate; In water; at 20 - 25℃; for 48h; 1.1 4-(Trifluoromethyl)-3 ,4-dihydroquino lin-2( 1 H)-one In a 5 mL microwave vial containing 100 mg of ethyl (E)-4,4,4-trifluorobut-2-enoate (0.595 mmol, 1.00 eq), 163 mg of 2-aminophenyl boronic ester (1.19 mmol, 2.00 eq), 164 mg of potassium carbonate (1.19 mmol, 2.00 eq) and 13.6 mg of [RhOH(COD)]2 (0.030 mmol, 0.05 eq) was added 2%wt. TPGS-750-M solution in water (3 mL) (TPGS- 750-M: a surfactant composed of a lipophilic a-tocopherol moiety and a hydrophilic PEG-750-M chain, joined by a succinic acid linker; forms spontaneously micelles upon dissolution in water. From Sigma-Aldrich.). The mixture was stirred vigorously at ambient temperature for 48 h. The reaction mixture was then extracted with ethyl acetate. Then the organic phase was dried over MgSC^, filtrated and reduced under vacuum. The crude product was purified by column chromatography on silica (eluent: 0-10% methanol in dichloromethane) to yield the title compound (116 mg, 82% yield). 1H NMR (500 MHz, CDC13): delta 9.05 (s, 1H), 7.32 (td, J= 7.7, 1.5 Hz, 1H), 7.29 (d, J = 7.5 Hz, 1H), 7.08 (td, J= 7.6, 1.2 Hz, 1H), 6.90 (dd, J= 8.0, 1.2 Hz, 1H), 3.64 (qdd, J = 9.6, 7.1, 2.9 Hz, 1H), 3.00 - 2.89 (m, 2H). 13C NMR (125 MHz, CDC13): delta 168.39, 137.83, 130.38, 130.08, 126.12 (q, J= 281.0 Hz), 123.43, 116.30, 115.57, 41.15 (q, J = 28.6 Hz), 30.07 (q, J = 2.8 Hz). 19F NMR (470 MHz, CDC13): delta -72.51. ESI-MS: m/z (%): 216.20 (100, [M+H]+).
  • 10
  • [ 25597-16-4 ]
  • 5-chloro-2-hydroxy-3-(methyl-D3)-benzaldehyde [ No CAS ]
  • ethyl 6-chloro-8-(methyl-D3)-2-(trifluoromethyl)-2H-chromene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With potassium carbonate; In N,N-dimethyl-formamide; at 90℃; for 2h; The resulting product (0.50, 2.6mmol) from step 5, [25597-16-4]ethyl 4,4,4-trifluorocrotonate (1.7g, 10.1mmol) and anhydrous potassium carbonate (0.36g, 5.6mmol) were dissolved in DMF (20mL), and then the system was stirred for 2hrs at 90C. At the end of reaction, the reaction system was cooled to room temperature and added with water, the mixture was extracted with ethyl acetate, and the organic phase was dried and evaporated in vacuum to obtain 0.50g of the product (50%) by column chromatography. 1HNMR (400 MHz, d-CDCl3), delta 7.65(s, 1H), 7.16 (s, 1H), 7.07(s, 1H), 5.73(m, 1H), 4.30(m, 2H),1.27(m,3H)
50% With potassium carbonate; In water; N,N-dimethyl-formamide; at 90℃; for 2h; Step 6: ethyl 6-chloro-8-(methyl-D3)-2-(trifluoromethyl)-2H-chromene-3-carboxylate The resulting product (0.50, 2.6 mmol) from step 5, [25597-16-4]ethyl 4,4,4-trifluorocrotonate (1.7 g, 10.1 mmol) and anhydrous potassium carbonate (0.36 g, 5.6 mmol) were dissolved in DMF (20 mL), and then the system was stirred for 2 hrs at 90 C. At the end of reaction, the reaction system was cooled to room temperature and added with water, the mixture was extracted with ethyl acetate, and the organic phase was dried and evaporated in vacuum to obtain 0.50 g of the product (50%) by column chromatography. 1HNMR (400 MHz, d-CDCl3), delta 7.65 (s, 1H), 7.16 (s, 1H), 7.07 (s, 1H), 5.73 (m, 1H), 4.30 (m, 2H), 1.27 (m, 3H)
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