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54739-30-9

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Basic Information
CAS No.: 54739-30-9
Name: 9(Z),11(E)-OCTADECADIENOIC ACID
Article Data: 20
Molecular Structure:
Molecular Structure of 54739-30-9 (9(Z),11(E)-OCTADECADIENOIC ACID)
Formula: C18H30O3
Molecular Weight: 294.434
Synonyms: 9,11-Octadecadienoicacid, 13-oxo-, (E,Z)-;(9Z,11E)-13-Oxooctadeca-9,11-dienoic acid;13-Oxo-9Z,11E-octadecadienoic acid;13-Oxo-ODE;
Density: 0.966 g/cm3
Boiling Point: 425.5 °C at 760 mmHg
Flash Point: 225.2 °C
PSA: 54.37000
LogP: 5.06350
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Specification

The 9,11-Octadecadienoicacid, 13-oxo-, (9Z,11E)-, with CAS registry number 54739-30-9, has the systematic name of (9Z,11E)-13-oxooctadeca-9,11-dienoic acid. Besides this, it is also called 9(Z),11(E)-Octadecadienoic acid. Its classification code is Mutation data. And the chemical formula of this chemical is C18H30O3.

Physical properties of 9,11-Octadecadienoicacid, 13-oxo-, (9Z,11E)-: (1)ACD/LogP: 4.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 452.74; (6)ACD/BCF (pH 7.4): 7.26; (7)ACD/KOC (pH 5.5): 1642.92; (8)ACD/KOC (pH 7.4): 26.34; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 87.15 cm3; (15)Molar Volume: 304.6 cm3; (16)Polarizability: 34.54×10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 0.966 g/cm3; (19)Flash Point: 225.2 °C; (20)Enthalpy of Vaporization: 74.59 kJ/mol; (21)Boiling Point: 425.5 °C at 760 mmHg; (22)Vapour Pressure: 1.98E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\C=C\C=C/CCCCCCCC(=O)O)CCCCC
(2)InChI: InChI=1/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
(3)InChIKey: JHXAZBBVQSRKJR-BSZOFBHHBM
(4)Std. InChI: InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
(5)Std. InChIKey: JHXAZBBVQSRKJR-BSZOFBHHSA-N