Basic information
- Name:
2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 2-ethylhexyl ester
- Superlist Name:
- Ferulic acid 2-ethylhexyl ester
- CAS No.:
171876-65-6
- Molecular Structure:
- Formula:
- C18H26O4
- Molecular Weight:
- 306.40
- Synonyms:
- 2-Ethylhexyl-3-(4-hydroxy-3-methoxyphenyl)acrylate;
- Density:
- 1.061 g/cm3
- Boiling Point:
- 425.791 °C at 760 mmHg
- Flash Point:
- 144.915 °C
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Specification
The 2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 2-ethylhexyl ester has the CAS registry number 171876-65-6. This chemical's molecular formula is C18H26O4 and molecular weight is 306.40. What's more, its systematic name is 2-Ethylhexyl-3-(4-hydroxy-3-methoxyphenyl)acrylate.
Physical properties of 2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 2-ethylhexyl ester are: (1)ACD/LogP: 5.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 10994.39; (6)ACD/BCF (pH 7.4): 10945.97; (7)ACD/KOC (pH 5.5): 27180.21; (8) ACD/KOC (pH 7.4): 27060.50; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 55.76 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 89.499 cm3; (15)Molar Volume: 288.754 cm3; (16)Polarizability: 35.48×10-24cm3; (17)Surface Tension: 39.15 dyne/cm; (18)Density: 1.061 g/cm3; (19)Flash Point: 144.915 °C; (20)Enthalpy of Vaporization: 70.683 kJ/mol; (21)Boiling Point: 425.791 °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(CC)CCCC)\C=C\c1cc(OC)c(O)cc1
(2)Std. InChI: InChI=1S/C18H26O4/c1-4-6-7-14(5-2)13-22-18(20)11-9-15-8-10-16(19)17(12-15)21-3/h8-12,14,19H,4-7,13H2,1-3H3/b11-9+
(3)Std. InChIKey: VFRQPMMHAPIZIP-PKNBQFBNSA-N