CAS No.6439-57-2,ITACONIC ACID MONO-N-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6439-57-2
Name:	ITACONIC ACID MONO-N-BUTYL ESTER
Article Data:	3

Formula:	C₉H₁₄O₄
Molecular Weight:	186.208
Synonyms:	b-Monobutyl itaconate;Butyl itaconate;Itaconic acid b-butyl ester;Succinic acid, methylene-, 4-butyl ester(7CI,8CI);Butanedioicacid, methylene-, 4-butyl ester (9CI);
Density:	1.094 g/cm³
Melting Point:	35 °C
Boiling Point:	322.6 °C at 760 mmHg
Flash Point:	125.7 °C
Risk Codes:	36/37/38
Safety:	26-36
PSA:	63.60000
LogP:	1.36060

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Specification

The Butanedioic acid,2-methylene-, 4-butyl ester, with the CAS registry number 6439-57-2, is also known as Monobutyl itaconate and 2-(2-Butoxy-2-oxoethyl)acrylic acid. It belongs to the product category of Monomer. This chemical's molecular formula is C₉H₁₄O₄ and molecular weight is 186.21. What's more, its systematic name is 4-Butoxy-2-methylidene-4-oxobutanoic acid.

Physical properties about Butanedioic acid,2-methylene-, 4-butyl ester are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): -0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 46.65 cm³; (15)Molar Volume: 170 cm³; (16)Polarizability: 18.49×10^-24 cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.094 g/cm³; (19)Flash Point: 125.7 °C; (20)Enthalpy of Vaporization: 62.06 kJ/mol; (21)Boiling Point: 322.6 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-05 mmHg at 25 °C.

Preparation of Butanedioic acid,2-methylene-, 4-butyl ester: this chemical can be prepared by Butan-1-ol and Methylenesuccinic acid. This reaction needs reagent PTSA at temperature of 20 °C. The reaction time is 2.5 hours. The yield is 95 %.

Butanedioic acid,2-methylene-, 4-butyl ester can be prepared by Butan-1-ol and Methylenesuccinic acid

When you are using this chemical, please be cautious about it as the following:
As a chemical, it irritates to eyes, respiratory system and skin. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)/C(=C)CC(=O)OCCCC
(2) InChI: InChI=1/C9H14O4/c1-3-4-5-13-8(10)6-7(2)9(11)12/h2-6H2,1H3,(H,11,12)
(3) InChIKey: VVAAYFMMXYRORI-UHFFFAOYAH