Product Name

  • Name

    diethyl allylisobutylmalonate

  • EINECS 261-886-4
  • CAS No. 59726-40-8
  • Article Data4
  • CAS DataBase
  • Density 0.977 g/cm3
  • Solubility
  • Melting Point
  • Formula C14H24O4
  • Boiling Point 276.7 °C at 760 mmHg
  • Molecular Weight 256.342
  • Flash Point 120.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 59726-40-8 (diethyl allylisobutylmalonate)
  • Hazard Symbols
  • Synonyms Malonicacid, allylisobutyl-, diethyl ester (6CI);Propanedioic acid, (2-methylpropyl)-2-propenyl-,diethyl ester (9CI);
  • PSA 52.60000
  • LogP 2.72120

Propanedioic acid,2-(2-methylpropyl)-2-(2-propen-1-yl)-, 1,3-diethyl ester Specification

The Propanedioic acid,2-(2-methylpropyl)-2-(2-propen-1-yl)-, 1,3-diethyl ester, with CAS registry number 59726-40-8, has the systematic name of diethyl (2-methylpropyl)(prop-2-en-1-yl)propanedioate. Besides this, it is also called diethyl allylisobutylmalonate. And the chemical formula of this chemical is C14H24O4. 

Physical properties of Propanedioic acid,2-(2-methylpropyl)-2-(2-propen-1-yl)-, 1,3-diethyl ester: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 415.29; (6)ACD/BCF (pH 7.4): 415.29; (7)ACD/KOC (pH 5.5): 2605.09; (8)ACD/KOC (pH 7.4): 2605.09; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 70.1 cm3; (15)Molar Volume: 262.1 cm3; (16)Polarizability: 27.79×10-24cm3; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 0.977 g/cm3; (19)Flash Point: 120.6 °C; (20)Enthalpy of Vaporization: 51.52 kJ/mol; (21)Boiling Point: 276.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00472 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)(CC(C)C)C\C=C
(2)InChI: InChI=1/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3
(3)InChIKey: QCQKKJOWCKVCLE-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3
(5)Std. InChIKey: QCQKKJOWCKVCLE-UHFFFAOYSA-N

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