calcium didodecanoate

• ChemBase ID: 110629
• Molecular Formular: C24H46CaO4
• Molecular Mass: 438.69764
• Monoisotopic Mass: 438.30220093
• SMILES: [Ca+2].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C12H24O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2*2-11H2,1H3,(H,13,14);/q;;+2/p-2
• InChIKey: HIAAVKYLDRCDFQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium didodecanoate
• IUPAC Traditional name: calcium(2+) dilaurate
• Synonyms: CALCIUM LAURATE

Database IDs

• CAS Number: 4696-56-4
• EC Number: 225-166-3
• PubChem SID: 162090514
• PubChem CID: 9911040

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8225026
• LogD (pH = 7.4): 2.0633676
• Log P: 4.478308
• Molar Refractivity: 69.5167 cm^3
• Polarizability: 23.230707 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198°C

DETAILS

MP Biomedicals - 05215771

MP Biomedicals Rare Chemical collection