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| CAS No.: | 162358-08-9 |
|---|---|
| Name: | diethyl 2-acetamido-2-(4-octylphenethyl)malonate |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C25H39NO5 |
| Molecular Weight: | 433.588 |
| Synonyms: | Diethyl acetamido[2-(4-octylphenyl)ethyl]malonate;Propanedioic acid, (acetylamino)[2-(4-octylphenyl)ethyl]-, diethyl ester; |
| EINECS: | 800-060-5 |
| Density: | 1.043 g/cm3 |
| Melting Point: | 57-58 °C |
| Boiling Point: | 570.727 °C at 760 mmHg |
| Flash Point: | 298.965 °C |
| Appearance: | White Solid |
| PSA: | 81.70000 |
| LogP: | 4.91420 |
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Specification
The Diethyl 2-(acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate, with the CAS registry number 162358-08-9, is also known as Propanedioic acid, (acetylamino)[2-(4-octylphenyl)ethyl]-, diethyl ester. It belongs to the product category of Aromatics. This chemical's molecular formula is C25H39NO5 and molecular weight is 433.58. What's more, its systematic name is Diethyl acetamido[2-(4-octylphenyl)ethyl]malonate.
Physical properties of Diethyl 2-(acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate are: (1)ACD/LogP: 7.259; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.26; (4)ACD/LogD (pH 7.4): 7.26; (5)ACD/BCF (pH 5.5): 193553.40; (6)ACD/BCF (pH 7.4): 193550.20; (7)ACD/KOC (pH 5.5): 211771.80; (8)ACD/KOC (pH 7.4): 211768.30; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 81.7 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 121.984 cm3; (15)Molar Volume: 415.617 cm3; (16)Polarizability: 48.358×10-24cm3; (17)Surface Tension: 38.43 dyne/cm; (18)Density: 1.043 g/cm3; (19)Flash Point: 298.965 °C; (20)Enthalpy of Vaporization: 85.595 kJ/mol; (21)Boiling Point: 570.727 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(C(=O)OCC)(NC(=O)C)CCc1ccc(cc1)CCCCCCCC
(2)Std. InChI: InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)
(3)Std. InChIKey: RYOKCHIAMHPMLV-UHFFFAOYSA-N