Basic information
- Name:
9,11-Linoleic acid
- CAS No.:
121250-47-3
- Molecular Structure:
- Formula:
- C18H32O2
- Molecular Weight:
- 280.44
- Deleted CAS:
- 342889-37-6
- Synonyms:
- Conjugated Linoleic Acid;Octadecadienoic acid;9,11(or 10,12)-Octadecadienoic acid;
- Density:
- 0.911 g/cm3
- Boiling Point:
- 412.1 °C at 760 mmHg
- Flash Point:
- 307.3 °C
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Specification
The IUPAC name of 9,11-Linoleic acid is (2E,4E)-octadeca-2,4-dienoic acid. With the CAS registry number 121250-47-3, it is also named as Octadecadienoic acid. The product's category is Nutritional Supplements, and the other registry number is 342889-37-6. In addition, its molecular formula is C18H32O2 and its molecular weight is 280.44.
The other characteristics of 9,11-Linoleic acid can be summarized as: (1)ACD/LogP: 7.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.75; (4)ACD/LogD (pH 7.4): 4.95; (5)ACD/BCF (pH 5.5): 46282.59; (6)ACD/BCF (pH 7.4): 727.22; (7)ACD/KOC (pH 5.5): 40206.85; (8)ACD/KOC (pH 7.4): 631.75; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 87.12 cm3; (15)Molar Volume: 307.5 cm3; (16)Polarizability: 34.53×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 0.911 g/cm3; (19)Flash Point: 307.3 °C; (20)Enthalpy of Vaporization: 72.92 kJ/mol; (21)Boiling Point: 412.1 °C at 760 mmHg; (22)Vapour Pressure: 6.03E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)\C=C\C=C\CCCCCCCCCCCCC
(2)InChI:InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
(3)InChIKey:ADHNUPOJJCKWRT-JLXBFWJWBO
(4)Std. InChI:InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+
(5)Std. InChIKey:ADHNUPOJJCKWRT-JLXBFWJWSA-N
