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67874-38-8

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Basic Information
CAS No.: 67874-38-8
Name: isooctyl (9Z,12Z)-octadeca-9,12-dienoate
Molecular Structure:
Molecular Structure of 67874-38-8 (isooctyl (9Z,12Z)-octadeca-9,12-dienoate)
Formula: C26H48O2
Molecular Weight: 392.66
Synonyms: 9,12-Octadecadienoicacid (Z,Z)-, isooctyl ester;Linoleic acid, isooctyl ester (6CI);
EINECS: 267-467-2
Density: 0.874 g/cm3
Boiling Point: 467.8 °C at 760 mmHg
Flash Point: 84.4 °C
PSA: 26.30000
LogP: 8.55950
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  • 9,12-Octadecadienoicacid (9Z,12Z)-, isooctyl ester

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Specification

This chemical is called 9,12-Octadecadienoicacid (9Z,12Z)-, isooctyl ester, and its systematic name is 6-Methylheptyl (9Z,12Z)-octadeca-9,12-dienoate. With the molecular formula of C26H48O2, its molecular weight is 392.66. The CAS registry number of the chemical is 67874-38-8. 

Other characteristics of 9,12-Octadecadienoicacid (9Z,12Z)-, isooctyl ester can be summarised as followings: (1)ACD/LogP: 11.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.18; (4)ACD/LogD (pH 7.4): 11.18; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 124.35 cm3; (15)Molar Volume: 448.7 cm3; (16)Polarizability: 49.29×10-24cm3; (17)Surface Tension: 31.4 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 84.4 °C; (20)Enthalpy of Vaporization: 72.98 kJ/mol; (21)Boiling Point: 467.8 °C at 760 mmHg; (22)Vapour Pressure: 6.34E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCCCC(C)C)CCCCCCC\C=C/C\C=C/CCCCC
2.InChI: InChI=1/C26H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h8-9,11-12,25H,4-7,10,13-24H2,1-3H3/b9-8-,12-11-
3.InChIKey: SHJGZTHMRQYWME-MURFETPABW
4.Std. InChI: InChI=1S/C26H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h8-9,11-12,25H,4-7,10,13-24H2,1-3H3/b9-8-,12-11-
5.Std. InChIKey: SHJGZTHMRQYWME-MURFETPASA-N