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134531-42-3

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Basic Information
CAS No.: 134531-42-3
Name: OBAA
Molecular Structure:
Molecular Structure of 134531-42-3 (OBAA)
Formula: C28H44O3
Molecular Weight: 428.656
Synonyms: 3-(4-Octadecylbenzoyl)acrylicacid;
Density: 0.974 g/cm3
Boiling Point: 550.8 °C at 760 mmHg
Flash Point: 301 °C
PSA: 54.37000
LogP: 8.31410
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  • OBAA;4-(4-Octadecylphenyl)-4-oxobutenoicacid

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  • 2-Butenoic acid,4-(4-octadecylphenyl)-4-oxo-

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Specification

The 2-Butenoic acid,4-(4-octadecylphenyl)-4-oxo-, with CAS registry number 134531-42-3, has the systematic name of (2E)-4-(4-octadecylphenyl)-4-oxobut-2-enoic acid. Besides this, it is also called 4-(4-Octadecylphenyl)-4-oxobutenoic acid. And the chemical formula of this chemical is C28H44O3.

Physical properties of 2-Butenoic acid,4-(4-octadecylphenyl)-4-oxo-: (1)ACD/LogP: 11.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.8; (4)ACD/LogD (pH 7.4): 7.47; (5)ACD/BCF (pH 5.5): 817879.31; (6)ACD/BCF (pH 7.4): 37863.05; (7)ACD/KOC (pH 5.5): 133409.55; (8)ACD/KOC (pH 7.4): 6176.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 130.84 cm3; (15)Molar Volume: 439.1 cm3; (16)Polarizability: 51.87×10-24cm3; (17)Surface Tension: 38.5 dyne/cm; (18)Density: 0.976 g/cm3; (19)Flash Point: 305.7 °C; (20)Enthalpy of Vaporization: 88.47 kJ/mol; (21)Boiling Point: 558.6 °C at 760 mmHg; (22)Vapour Pressure: 2.57E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=O)c1ccc(cc1)CCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)/b24-23+
(3)InChIKey: ZBESASFHIWDSCJ-WCWDXBQEBJ
(4)Std. InChI: InChI=1S/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)/b24-23+
(5)Std. InChIKey: ZBESASFHIWDSCJ-WCWDXBQESA-N