CAS No.67751-14-8,ETHYL 4-(DIMETHYLAMINO)-2-OXOBUT-3-ENOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	67751-14-8
Name:	ETHYL 4-(DIMETHYLAMINO)-2-OXOBUT-3-ENOATE
Article Data:	6

Formula:	C₈H₁₃NO₃
Molecular Weight:	171.196
Synonyms:	4-Dimethylamino-2-oxobut-3-enoicacid ethyl ester;Ethyl 4-dimethylamino-2-oxo-3-butenoate;Ethyl 4-(dimethylamino)-2-oxobut-3-enoate;
Density:	1.056 g/cm³
Melting Point:	38 °C
Boiling Point:	229.1 °C at 760 mmHg
Flash Point:	92.3 °C
Hazard Symbols:	Xi
PSA:	46.61000
LogP:	0.19390

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Specification

The systematic name of Ethyl 4-(dimethylamino)-2-oxobut-3-enoate is ethyl (3E)-4-(dimethylamino)-2-oxobut-3-enoate. With the CAS registry number 67751-14-8, it is also named as 4-Dimethylamino-2-oxobut-3-enoicacid ethyl ester. The product's categories are Aliphatics; Esters. In addition, its molecular formula is C₈H₁₃NO₃ and its molecular weight is 171.19.

The other characteristics of Ethyl 4-(dimethylamino)-2-oxobut-3-enoate can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.03; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.51; (6)ACD/BCF (pH 7.4): 3.83; (7)ACD/KOC (pH 5.5): 83.51; (8)ACD/KOC (pH 7.4): 90.91; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 44.69 cm³; (15)Molar Volume: 162 cm³; (16)Polarizability: 17.71×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.056 g/cm³; (19)Flash Point: 92.3 °C; (20)Melting Point: 38 °C; (21)Enthalpy of Vaporization: 46.57 kJ/mol; (22)Boiling Point: 229.1 °C at 760 mmHg; (23)Vapour Pressure: 0.0709 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(/C=C/N(C)C)C(=O)OCC
(2)InChI: InChI=1/C8H13NO3/c1-4-12-8(11)7(10)5-6-9(2)3/h5-6H,4H2,1-3H3/b6-5+
(3)InChIKey: GTCBVGDJIQFBFF-AATRIKPKBU
(4)Std. InChI: InChI=1S/C8H13NO3/c1-4-12-8(11)7(10)5-6-9(2)3/h5-6H,4H2,1-3H3/b6-5+
(5)Std. InChIKey: GTCBVGDJIQFBFF-AATRIKPKSA-N