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Basic Information
CAS No.: 13488-22-7
Name: 5,8,11-EICOSATRIYNOIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 13488-22-7 (5,8,11-EICOSATRIYNOIC ACID)
Formula: C20H28O2
Molecular Weight: 300.44
Synonyms: ETI;
EINECS: 200-533-0
Density: 0.99 g/cm3
Melting Point: 70.5-71.5 °C
Boiling Point: 473.8 °C at 760 mmHg
Flash Point: 221.9 °C
PSA: 37.30000
LogP: 4.78230
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Specification

The 5,8,11-Eicosatriynoicacid is an organic compound with the formula C20H28O2. With the CAS registry number 13488-22-7, the IUPAC name of this chemical is icosa-5,8,11-triynoic acid. Besides, it should be stored in a closed cool and dry place at temperature of -20 °C.

Physical properties about 5,8,11-Eicosatriynoicacid are: (1)ACD/LogP: 6.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.21; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 3175.27; (6)ACD/BCF (pH 7.4): 49.92; (7)ACD/KOC (pH 5.5): 6034.6; (8)ACD/KOC (pH 7.4): 94.88; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 90.28 cm3; (15)Molar Volume: 303.2 cm3; (16)Polarizability: 35.79×10-24cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 221.9 °C; (20)Enthalpy of Vaporization: 80.73 kJ/mol; (21)Boiling Point: 473.8 °C at 760 mmHg; (22)Vapour Pressure: 2.78E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCC#CCC#CCC#CCCCCCCCC
(2)InChI: InChI=1/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
(3)InChIKey: OWYNLPMPYBYKJP-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
(5)Std. InChIKey: OWYNLPMPYBYKJP-UHFFFAOYSA-N