CAS No.5953-76-4,ANGELIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5953-76-4
Name:	ANGELIC ACID METHYL ESTER
Article Data:	13

Formula:	C₆H₁₀O₂
Molecular Weight:	114.144
Synonyms:	2-Butenoicacid, 2-methyl-, methyl ester, (Z)-;Angelic acid, methyl ester (6CI,7CI);Crotonic acid, 2-methyl-, methyl ester, (Z)- (8CI);Methyl(Z)-2-methyl-2-butenoate;Methyl angelate;Methyl cis-2-methylcrotonate;
EINECS:	227-718-9
Density:	0.916 g/cm³
Boiling Point:	123.4 °C at 760 mmHg
Flash Point:	35 °C
Risk Codes:	10
Safety:	16
Transport Information:	3272
PSA:	26.30000
LogP:	1.12560

Total:19 Page 1 of 1 1

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Specification

This chemical is called Methyl (2Z)-2-methylbut-2-enoate, and it can also be named as Methyl cis-2-methyl-2-butenoate. With the molecular formula of C₆H₁₀O₂, its molecular weight is 114.14. The CAS registry number of this chemical is 5953-76-4. In addition, this chemical should be stored sealed in the cool and dry plcace, away from light.

Other characteristics of the Methyl (2Z)-2-methylbut-2-enoate can be summarised as followings: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.49; (6)ACD/BCF (pH 7.4): 15.49; (7)ACD/KOC (pH 5.5): 247.48; (8)ACD/KOC (pH 7.4): 247.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 31.52 cm³; (15)Molar Volume: 124.4 cm³; (16)Polarizability: 12.49×10^-24cm³; (17)Surface Tension: 25.2 dyne/cm; (18)Density: 0.916 g/cm³; (19)Flash Point: 35 °C; (20)Enthalpy of Vaporization: 36.13 kJ/mol; (21)Boiling Point: 123.4 °C at 760 mmHg; (22)Vapour Pressure: 13.4 mmHg at 25°C.

Production method of this chemical: The Methyl (2Z)-2-methylbut-2-enoate could be obtained by the reactants of methanol and 2-bromo-2-chloro-3-pentanone. This reaction needs the reagent of Ag₂CO₃. The yield is 14 %. In addition, this reaction should be taken for 24 hours. The other condition is heating.

Uses of this chemical: The 4-bromo-2-methyl-but-2-enoic acid methyl ester could be obtained by the reactant of Methyl (2Z)-2-methylbut-2-enoate. This reaction needs the reagents of N,N'-dibromo-N,N'-1,2-ethylene-bis(2,5-dimethyl-benzenesulph, benzoyl peroxide, and the solvent of CCl₄. The yield is 51 %. This reaction should be taken for 5 hours at the temperature of 20 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is flammable. Keep it away from sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)\C(=C/C)C
2.InChI: InChI=1/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-
3.InChIKey: YYJWBYNQJLBIGS-PLNGDYQABO