sodium (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase ID: 132699
• Molecular Formular: C18H31NaO2
• Molecular Mass: 302.42731
• Monoisotopic Mass: 302.22217451
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-
• InChIKey: WYPBVHPKMJYUEO-NBTZWHCOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: sodium α-linoleic acid
• Synonyms: Linoleic acid sodium salt; 顺,顺-9,12-十八碳二烯酸钠盐; 亚油酸 钠盐

Database IDs

• CAS Number: 822-17-3
• EC Number: 212-491-0
• MDL Number: MFCD00063202
• PubChem SID: 162226976; 24896493
• PubChem CID: 23676150

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7939434
• LogD (pH = 7.4): 4.040287
• Log P: 6.421877
• Molar Refractivity: 99.3559 cm^3
• Polarizability: 33.821545 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (GC)