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| CAS No.: | 273203-62-6 |
|---|---|
| Name: | MYRISTYL NICOTINATE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C20H33NO2 |
| Molecular Weight: | 319.488 |
| Synonyms: | Tetradecyl pyridine-3-carboxylate; |
| Density: | 0.953 g/cm3 |
| Melting Point: | 40.2-40.8 °C |
| Boiling Point: | 411.733 °C at 760 mmHg |
| Flash Point: | 202.809 °C |
| PSA: | 39.19000 |
| LogP: | 5.93950 |
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Specification
The Tetradecyl nicotinate, with the CAS registry number 273203-62-6, is also known as 3-Pyridinecarboxylic acid, tetradecyl ester. This chemical's molecular formula is C20H33NO2 and molecular weight is 319.48. What's more, its IUPAC name is called Tetradecyl pyridine-3-carboxylate.
Physical properties about Tetradecyl nicotinate are: (1)ACD/LogP: 7.79; (2)ACD/LogD (pH 5.5): 7.79; (3)ACD/LogD (pH 7.4): 7.79; (4)ACD/BCF (pH 5.5): 487412.00; (5)ACD/BCF (pH 7.4): 489773.00; (6)ACD/KOC (pH 5.5): 409603.70; (7)ACD/KOC (pH 7.4): 411587.70; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 15; (11)Polar Surface Area: 39.19 Å2; (12)Index of Refraction: 1.487; (13)Molar Refractivity: 96.345 cm3; (14)Molar Volume: 335.138 cm3; (15)Polarizability: 38.194×10-24cm3; (16)Surface Tension: 36.450 dyne/cm; (17)Density: 0.953 g/cm3; (18)Flash Point: 202.809 °C; (19)Enthalpy of Vaporization: 66.425 kJ/mol; (20)Boiling Point: 411.733 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C; (22)# of Rule of 5 Violations:1.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCCC)c1cccnc1
(2) InChI: InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-20(22)19-15-14-16-21-18-19/h14-16,18H,2-13,17H2,1H3
(3) InChIKey: TVGLGJWCZSCAEM-UHFFFAOYSA-N