sodium 12-methoxydodecanoate

• ChemBase ID: 131569
• Molecular Formular: C13H25NaO3
• Molecular Mass: 252.32557
• Monoisotopic Mass: 252.17013894
• SMILES: COCCCCCCCCCCCC(=O)[O-].[Na+]
• Canonical SMILES: COCCCCCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C13H26O3.Na/c1-16-12-10-8-6-4-2-3-5-7-9-11-13(14)15;/h2-12H2,1H3,(H,14,15);/q;+1/p-1
• InChIKey: BUMWFKAGNDTRQS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 12-methoxydodecanoate
• IUPAC Traditional name: sodium 12-methoxydodecanoate
• Synonyms: 12-Methoxydodecanoic acid

Database IDs

• CAS Number: 92169-28-3
• MDL Number: MFCD00214335
• PubChem SID: 162225847
• PubChem CID: 71308450

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0289505
• LogD (pH = 7.4): 1.2698154
• Log P: 3.684756
• Molar Refractivity: 76.1966 cm^3
• Polarizability: 25.766123 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter