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Basic Information
CAS No.: 13080-06-3
Name: 2-(diethylamino)ethyl ethyl butyl(ethyl)propanedioate
Molecular Structure:
Molecular Structure of 13080-06-3 (2-(diethylamino)ethyl ethyl butyl(ethyl)propanedioate)
Formula: C17H33NO4
Molecular Weight: 315.51
Density: 0.975g/cm3
Boiling Point: 374.9°Cat760mmHg
Flash Point: 180.5°C
Safety: Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
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Chemistry

IUPAC Name: 1-O-(2-Diethylaminoethyl) 3-O-ethyl 2-butyl-2-ethylpropanedioate
Synonyms of Butylethylmalonic acid 2-(diethylamino)ethyl ethyl ester (CAS NO.13080-06-3): Butylaethylmalonsaeure-aethyl-diaethylaminoaethyl-di-ester ; Malonic acid, butylethyl-, 2-(diethylamino)ethyl ethyl ester ; Propanedioic acid, butylethyl-, 2-(diethylamino)ethyl ethyl ester (9CI)
InChI: InChI=1/C17H33NO4/c1-6-11-12-17(7-2,15(19)21-10-5)16(20)22-14-13-18(8-3)9-4/h6-14H2,1-5H3
InChIKey: CQXNKORKKPMCPE-UHFFFAOYAE
Std. InChI: InChI=1S/C17H33NO4/c1-6-11-12-17(7-2,15(19)21-10-5)16(20)22-14-13-18(8-3)9-4/h6-14H2,1-5H3
Std. InChIKey: CQXNKORKKPMCPE-UHFFFAOYSA-N
CAS NO: 13080-06-3
Molecular Formula: C17H33NO4
Molecular Weight: 315.4482
Molecular Structure :
H bond acceptors: 5
H bond donors: 0
Freely Rotating Bonds: 14
Polar Surface Area: 55.84 Å2
Index of Refraction: 1.456
Molar Refractivity: 88.04 cm3
Molar Volume: 323.4 cm3
Surface Tension: 33.6 dyne/cm
Density: 0.975 g/cm3
Flash Point: 180.5 °C
Enthalpy of Vaporization: 62.23 kJ/mol
Boiling Point: 374.9 °C at 760 mmHg
Vapour Pressure: 8.1E-06 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 258mg/kg (258mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 237, Pg. 264, 1959.
mouse LD50 oral 412mg/kg (412mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 237, Pg. 264, 1959.
rat LD50 intraperitoneal 225mg/kg (225mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 237, Pg. 264, 1959.
rat LD50 oral 638mg/kg (638mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 237, Pg. 264, 1959.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion. When Butylethylmalonic acid 2-(diethylamino)ethyl ethyl ester (CAS NO.13080-06-3) is heated to decomposition, it emits toxic fumes of NOx. See also ESTERS.