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54369-24-3

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Basic Information
CAS No.: 54369-24-3
Name: diethyl 2,3-diethyl-2-butenedioate
Molecular Structure:
Molecular Structure of 54369-24-3 (diethyl 2,3-diethyl-2-butenedioate)
Formula: C12H20O4
Molecular Weight: 228.2848
Synonyms: Diethyl 2,3-diethyl-2-butenedioate;
EINECS: 259-128-2
Density: 1.006 g/cm3
Boiling Point: 295 °C at 760 mmHg
Flash Point: 137.1 °C
PSA: 52.60000
LogP: 2.22920
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Specification

The CAS registry number of Diethyl (E)-2,3-diethylbut-2-enedioate is 54369-24-3. This chemical is also named as Diethyl 2,3-diethyl-2-butenedioate. Its EINECS registry number is 259-128-2. In addition, its molecular formula is C12H20O4 and molecular weight is 228.2848. Its systematic name and IUPAC name are the same which is called Diethyl (E)-2,3-diethylbut-2-enedioate.

Physical properties about Diethyl (E)-2,3-diethylbut-2-enedioate are: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.85; (4)ACD/LogD (pH 7.4): 3.85; (5)ACD/BCF (pH 5.5): 496.69; (6)ACD/BCF (pH 7.4): 496.69; (7)ACD/KOC (pH 5.5): 2961.14; (8)ACD/KOC (pH 7.4): 2961.14; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 60.93 cm3; (14)Molar Volume: 226.7 cm3; (15)Surface Tension: 31.8 dyne/cm; (16)Density: 1.006 g/cm3; (17)Flash Point: 137.1 °C; (18)Enthalpy of Vaporization: 53.47 kJ/mol; (19)Boiling Point: 295 °C at 760 mmHg; (20)Vapour Pressure: 0.00156 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)\C(=C(\C(=O)OCC)CC)CC
(2)InChI: InChI=1/C12H20O4/c1-5-9(11(13)15-7-3)10(6-2)12(14)16-8-4/h5-8H2,1-4H3/b10-9+
(3)InChIKey: QLOWJACUTHAHSK-MDZDMXLPBN