octadec-6-enoic acid sodium

• ChemBase ID: 155367
• Molecular Formular: C18H34NaO2
• Molecular Mass: 305.45113
• Monoisotopic Mass: 305.24564961
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O.[Na]
• Canonical SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)O.[Na]
• InChI: InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h12-13H,2-11,14-17H2,1H3,(H,19,20)
• InChIKey: LAVLFKDINIGZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-6-enoic acid sodium
• IUPAC Traditional name: 6-octadecenoic acid sodium
• Synonyms: cis-6-Octadecenoic acid; Petroselinic acid sodium salt

Database IDs

• CAS Number: 6697-77-4
• MDL Number: MFCD00069606
• PubChem SID: 24898225; 162249505
• PubChem CID: 71312124

CALCULATED PROPERTIES

• Acid pKa: 4.8858213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.075634
• LogD (pH = 7.4): 4.308317
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%
• Linear Formula: C18H33O2Na