calcium bis(2-ethylhexanoate)

• ChemBase ID: 112852
• Molecular Formular: C16H30CaO4
• Molecular Mass: 326.485
• Monoisotopic Mass: 326.17700042
• SMILES: [Ca+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Ca+2]
• InChI: InChI=1S/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
• InChIKey: LTPCXXMGKDQPAO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-ethylhexanoate)
• IUPAC Traditional name: calcium(2+) bis(2-ethylhexanoate); calcium bis(2-ethylhexanoate)
• Synonyms: CALCIUM OCTOATE PRACTICAL GRADE; 2-Ethylhexanoic acid calcium salt; Calcium 2-ethylhexanoate; Calcium 2-ethylhexanoate, Superconductor Grade; 2-乙基己酸钙盐; 2-乙基己酸钙盐, 超导体级

Database IDs

• CAS Number: 136-51-6
• EC Number: 205-249-0
• MDL Number: MFCD00014001
• PubChem SID: 162097725
• PubChem CID: 61082

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: X
• Risk Statements: 63
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H361
• GHS Precautionary statements: P280H

Product Information

• Purity: 98%; in 2-ethylhexanoic acid (3-8% Ca)
• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05226163

MP Biomedicals Rare Chemical collection