(9E)-12-hydroxyoctadec-9-enoic acid sodium

• ChemBase ID: 134213
• Molecular Formular: C18H34NaO3
• Molecular Mass: 321.45053
• Monoisotopic Mass: 321.24056423
• SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)O)O.[Na]
• Canonical SMILES: CCCCCCC(C/C=C/CCCCCCCC(=O)O)O.[Na]
• InChI: InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b12-9+
• InChIKey: ZCEUYFQZJDGDEF-NBYYMMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E)-12-hydroxyoctadec-9-enoic acid sodium
• IUPAC Traditional name: ricinelaidic acid sodium
• Synonyms: (R)-12-Hydroxy-9(E)-octadecenoic acid; Ricinelaidic acid sodium salt

Database IDs

• CAS Number: 108321-51-3
• MDL Number: MFCD00070248
• PubChem SID: 162228490; 24899346
• PubChem CID: 16219928

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7691464
• LogD (pH = 7.4): 3.01549
• Log P: 5.39708
• Molar Refractivity: 89.0717 cm^3
• Polarizability: 34.769547 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~99%

DETAILS

Sigma Aldrich - R1501

包装
Sealed ampule.