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14602-39-2

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Basic Information
CAS No.: 14602-39-2
Name: CIS-5,8,11-EICOSATRIENOIC ACID METHYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 14602-39-2 (CIS-5,8,11-EICOSATRIENOIC ACID METHYL ESTER)
Formula: C21H36O2
Molecular Weight: 320.516
Synonyms: 5,8,11-Eicosatrienoicacid, methyl ester, (Z,Z,Z)- (8CI);Methyl (Z,Z,Z)-5,8,11-eicosatrienoate;
EINECS: 200-659-6
Density: 0.891 g/cm3
Boiling Point: 405.1 °C at 760 mmHg
Flash Point: 99.7 °C
Hazard Symbols: ToxicT,FlammableF
Risk Codes: 11-23/24/25-39/23/24/25
Safety: 7-16-36/37-45
Transport Information: UN 1230
PSA: 26.30000
LogP: 6.52910
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Specification

This chemical is called Methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate, and its CAS registry number is 14602-39-2. With the molecular formula of C21H36O2, its product categories are Esters; Methyl Esters; Unsaturated fatty acids and derivatives. Additionally, it should be stored at the temperature of -20°C.

Other characteristics of the Methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate can be summarised as followings: (1)ACD/LogP: 8.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 913620; (6)ACD/BCF (pH 7.4): 913620; (7)ACD/KOC (pH 5.5): 643109; (8)ACD/KOC (pH 7.4): 643109; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 101.287 cm3; (15)Molar Volume: 359.503 cm3; (16)Polarizability: 40.153×10-24cm3; (17)Surface Tension: 31.843 dyne/cm; (18)Density: 0.892 g/cm3; (19)Flash Point: 99.717 °C; (20)Enthalpy of Vaporization: 65.664 kJ/mol; (21)Boiling Point: 405.099 °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(OC)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
2.InChI: InChI=1/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10-,14-13-,17-16-
3.InChIKey: AESHPAQQBZWZMS-NWFXIAEYBW