CAS No.42588-57-8,3-Ethoxymethacrolein Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	42588-57-8
Name:	3-Ethoxymethacrolein
Article Data:	11

Formula:	C₆H₁₀O₂
Molecular Weight:	114.144
Synonyms:	(E)-3-ethoxy-2-methyl-prop-2-enal;3-Ethoxy-2-methylacrylaldehyde;
EINECS:	255-899-4
Density:	0.915 g/cm³
Boiling Point:	191 °C at 760 mmHg
Flash Point:	57.5 °C
Appearance:	clear yellow liquid
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
Transport Information:	UN 1993
PSA:	26.30000
LogP:	1.12560

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Specification

The 3-Ethoxymethacrolein, with the CAS registry number of 42588-57-8, is also known as 2-Propenal, 3-ethoxy-2-methyl-. Its EINECS registry number is 255-899-4. This chemical's molecular formula is C₆H₁₀O₂ and molecular weight is 114.14. What's more, its IUPAC name is (E)-3-Ethoxy-2-methylprop-2-enal. In addition, it must be stored in airtight containers and placed in a dry, cool place at 0-6 °C.

Physical properties about 3-Ethoxymethacrolein are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.48; (6)ACD/BCF (pH 7.4): 3.48; (7)ACD/KOC (pH 5.5): 85.04; (8)ACD/KOC (pH 7.4): 85.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 31.67 cm³; (15)Molar Volume: 124.6 cm³; (16)Surface Tension: 26.4 dyne/cm; (17)Density: 0.915 g/cm³; (18)Flash Point: 57.5 °C; (19)Enthalpy of Vaporization: 42.72 kJ/mol; (20)Boiling Point: 191 °C at 760 mmHg; (21)Vapour Pressure: 0.526 mmHg at 25 °C.

Uses of 3-Ethoxymethacrolein: it is used to produce other chemicals. For example, it is used to produce 5-Methyl-2-(2-pyridyl)pyrimidine 1-oxide by heating. The reaction needs reagent TFA and solvent Propan-2-ol. The reaction time is 1.5 hours. The yield is about 83 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\C(=C\OCC)C
(2) InChI: InChI=1/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3/b6-5+
(3) InChIKey: KDOAHVPFGIYCEU-AATRIKPKBM