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9,11-Linoleic acid(CAS No. 121250-47-3)

9,11-Linoleic acid C18H32O2 (cas 121250-47-3) Molecular Structure

121250-47-3 Structure

Identification and Related Records

【Name】
9,11-Linoleic acid
【Iupac name】
Conjugated linoleic acid
【CAS Registry number】
121250-47-3
【Synonyms】
Conjugated Linoleic Acid
Octadecadienoic acid
9,11(or 10,12)-Octadecadienoic acid
CIS-10,CIS-12-OCTADECADIENOICACID
9,11-Octadecadienoic acid
Conjugated Linolenic Acid,CLA
TRANS-10,TRANS-12-OCTADECADIENOICACID
CIS-10-CIS-12-CONJUGATEDLINOLEICACID
【Molecular Formula】
C18H32O2 (Products with the same molecular formula)
【Molecular Weight】
280.44500
【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+
【Canonical SMILES】
CCCCCCCCCCCCCC=CC=CC(=O)O
【Isomers smiles】
CCCCCCCCCCCCC/C=C/C=C/C(=O)O;CCCCC/C=C\C=C\CCCCCCCCC(=O)O;CCCCCC=CC=CCCCCCCCCC(=O)O
【MOL File】
121250-47-3.mol

Chemical and Physical Properties

【Density】
0.911g/cm3
【Boiling Point】
412.1°Cat760mmHg
【Flash Point】
307.3°C
【HS Code】
2916150000
【Computed Properties】
Molecular Weight:280.44548 [g/mol]
Molecular Formula:C18H32O2
XLogP3-AA:7.6
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:14
Tautomer Count:3
Exact Mass:280.24023
MonoIsotopic Mass:280.24023
Topological Polar Surface Area:37.3
Heavy Atom Count:20
Formal Charge:0
Complexity:267
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:2
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:14
Conformer Sampling RMSD:1.4
CID Conformer Count:57

Safety and Handling

【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

Supplier Location

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