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3-Amino-2-butenoic acid (1,4-butanediyl) ester

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Name

3-Amino-2-butenoic acid (1,4-butanediyl) ester

EINECS 238-059-1
CAS No. 14205-47-1 Density 1.125 g/cm3
PSA 104.64000 LogP 1.97860
Solubility N/A Melting Point 147-150 °C (lit.)
Formula C12H20N2O4 Boiling Point 426.8 °C at 760 mmHg
Molecular Weight 256.3 Flash Point 191.2 °C
Transport Information N/A Appearance white to yellow powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 14205-47-1 (1,4-BUTANEDIOL BIS(BETA-AMINOCROTONATE)) Hazard Symbols IrritantXi
Synonyms

2-Butenoicacid, 3-amino-, 1,4-butanediyl ester (9CI);Crotonic acid, 3-amino-,tetramethylene ester (7CI,8CI);1,4-Butanediol, bis(3-aminocrotonate) (8CI);1,4-Butanediol bis(b-aminocrotonate);Butanediol bis(b-aminocrotonate);Tetramethylene bis(b-aminocrotonate);

 

3-Amino-2-butenoic acid (1,4-butanediyl) ester Specification

The 2-Butenoic acid, 3-amino-, 1, 1'-(1, 4-butanediyl) ester, with the CAS registry number 14205-47-1, is also known as Butane-1, 4-diyl bis(3-aminobut-2-enoate). Its EINECS registry number is 238-059-1. This chemical's molecular formula is C12H20N2O4 and molecular weight is 256.3. What's more, its IUPAC name is 4-(3-Aminobut-2-enoyloxy)butyl 3-aminobut-2-enoate. In addition, it is used as stabilizer for PVC and vinylchloride copolymers for the food-packing industry.

Physical properties about 2-Butenoic acid, 3-amino-, 1, 1'-(1, 4-butanediyl) ester are: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.03; (7)ACD/KOC (pH 5.5): 14.03; (8)ACD/KOC (pH 7.4): 35.42; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 59.08 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 68.06 cm3; (15)Molar Volume: 227.7 cm3; (16)Polarizability: 26.98×10-24 cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.125 g/cm3; (19)Flash Point: 191.2 °C; (20)Enthalpy of Vaporization: 68.16 kJ/mol; (21)Boiling Point: 426.8 °C at 760 mmHg; (22)Vapour Pressure: 1.73E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. 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(OCCCCOC(=O)C=C(N)C)C=C(N)C
(2) InChI: InChI=1/C12H20N2O4/c1-9(13)7-11(15)17-5-3-4-6-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3
(3) InChIKey: DFUXQARZEWMFLQ-UHFFFAOYAK

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