CAS No.54716-02-8,ETHYL (E)-3-(1-PYRROLIDINO)CROTONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54716-02-8
Name:	ETHYL (E)-3-(1-PYRROLIDINO)CROTONATE
Article Data:	19

Formula:	C₁₀H₁₇NO₂
Molecular Weight:	183.25
Synonyms:	2-Butenoicacid, 3-(1-pyrrolidinyl)-, ethyl ester, (E)-;Ethyl acetoacetate pyrrolidinyl enamine;
EINECS:	259-303-3
Density:	1.036 g/cm³
Melting Point:	25-26 °C
Boiling Point:	263.116 °C at 760 mmHg
Flash Point:	99.216 °C
Hazard Symbols:	R36/38:Irritating to eyes and skin.;
Risk Codes:	36/38
Safety:	26-36
PSA:	29.54000
LogP:	1.48700

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Specification

The 2-Butenoic acid,3-(1-pyrrolidinyl)-, ethyl ester, (2E)-, with the CAS registry number 54716-02-8, is also known as Ethyl (E)-3-(1-pyrrolidino)crotonate. Its EINECS registry number is 259-303-3. This chemical's molecular formula is C₁₀H₁₇NO₂ and molecular weight is 183.25. What's more, its IUPAC name is called Ethyl (E)-3-pyrrolidin-1-ylbut-2-enoate.

Physical properties about 2-Butenoic acid,3-(1-pyrrolidinyl)-, ethyl ester, (2E)- are: (1)ACD/LogP: 1.972; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 1.67; (6)ACD/BCF (pH 7.4): 16.28; (7)ACD/KOC (pH 5.5): 25.38; (8)ACD/KOC (pH 7.4): 246.92; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 51.396 cm³; (15)Molar Volume: 176.834 cm³; (16)Polarizability: 20.375×10^-24cm³; (17)Surface Tension: 37.19 dyne/cm; (18)Density: 1.036 g/cm³; (19)Flash Point: 99.216 °C; (20)Enthalpy of Vaporization: 50.093 kJ/mol; (21)Boiling Point: 263.116 °C at 760 mmHg; (22)Vapour Pressure: 0.010 mmHg at 25 °C.

Preparation of 2-Butenoic acid,3-(1-pyrrolidinyl)-, ethyl ester, (2E)-: this chemical can be prepared by pyrrolidine with acetoacetic acid ethyl ester. This reaction needs reagent p-toluenesulfonic acid monohydrate and solvent benzene at temperature of 98 °C. The reaction time is 8 hours. The yield is 75 %.

2-Butenoic acid,3-(1-pyrrolidinyl)-, ethyl ester, (2E)- can be prepared by pyrrolidine with acetoacetic acid ethyl ester.

Uses of 2-Butenoic acid,3-(1-pyrrolidinyl)-, ethyl ester, (2E)-: it is used to produce other chemicals. For example, it can react with but-2-enal to get 5-methyl-3-penta-1,3-dienyl-isoxazole-4-carboxylic acid ethyl ester. The reaction occurs with reagents BuLi, diisopropylamine and solvents hexane, tetrahydrofuran. The yield is 98 %.

2-Butenoic acid,3-(1-pyrrolidinyl)-, ethyl ester, (2E)- can react with but-2-enal to get 5-methyl-3-penta-1,3-dienyl-isoxazole-4-carboxylic acid ethyl ester.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)\C=C(/N1CCCC1)C
(2) InChI: InChI=1S/C10H17NO2/c1-3-13-10(12)8-9(2)11-6-4-5-7-11/h8H,3-7H2,1-2H3/b9-8-
(3) InChIKey: MSOQKPXSIHLODG-HJWRWDBZSA-N