octadeca-9,11-dienoic acid

• ChemBase ID: 129334
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)
• InChIKey: JBYXPOFIGCOSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadeca-9,11-dienoic acid
• IUPAC Traditional name: conjugated linoleic acid
• Synonyms: Rumenic acid; (9Z,11E)-9,11-Octadecadienoic acid; Linoleic acid (9-cis, 11-trans); Conjugated (9Z,11E)-Linoleic acid; 9E,11E-CLA; (9E,11E)-9,11-Octadecadienoic acid; Isolinoleic acid; Linoleic acid (9-trans, 11-trans); Mangold’s acid; Conjugated (9E,11E)-Linoleic acid; 9Z,11E-CLA; Bovinic acid; 9-cis,11-trans-Octadecadienoic acid solution; Conjugated linoleic acid (9Z,11E); Conjugated (9Z,11E)-Linoleic acid solution; 13-氧代-9(Z),11(E)-十八碳二烯酸; 9C,11TR-十八碳二烯酸; 共轭(9Z,11E)-亚油酸; (9E,11E)-9,11-十八碳二烯酸; Mangold 酸; 亚油酸（9-反，11-反）; 异亚油酸; 共轭(9E,11E)-亚油酸; 9顺,11反-十八碳二烯酸 溶液; 共轭(9Z,11E)亚油酸; 共轭(9Z,11E)-亚油酸 溶液

Database IDs

• CAS Number: 544-71-8; 1839-11-8; 2540-56-9
• MDL Number: MFCD00211047; MFCD00133681
• PubChem SID: 162223628; 24889477
• PubChem CID: 5282796
• Wikipedia Title: Rumenic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7939434
• LogD (pH = 7.4): 4.040287
• Log P: 6.421877
• Molar Refractivity: 88.5188 cm^3
• Polarizability: 33.928547 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.481

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 24-36/37-45
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: mouse ... Pparg(19016)

Product Information

• Purity: ≥95.0% (HPLC); ≥96.0% (HPLC); ≥98.0% (HPLC)
• Concentration: 10 mg/mL in ethanol
• Grade: analytical standard; purum p.a.
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C18H32O2