(octadecanoyloxy)calcio octadecanoate

• ChemBase ID: 156180
• Molecular Formular: C36H70CaO4
• Molecular Mass: 607.0166
• Monoisotopic Mass: 606.4900017
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Ca]OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Ca]OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
• InChIKey: CJZGTCYPCWQAJB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (octadecanoyloxy)calcio octadecanoate
• IUPAC Traditional name: (octadecanoyloxy)calcio octadecanoate
• Synonyms: Stearic acid calcium salt; Calcium stearate; 硬脂酸 钙盐; 硬脂酸钙

Database IDs

• CAS Number: 1592-23-0
• EC Number: 216-472-8
• MDL Number: MFCD00036390
• Beilstein Number: 3919698
• PubChem SID: 24855906; 162250318
• PubChem CID: 516978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.532
• LogD (pH = 7.4): 12.532
• Log P: 12.532
• Molar Refractivity: 170.716 cm^3
• Polarizability: 71.15878 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WI3000000
• German water hazard class: -; nwg
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 6.2-7.2% Ca basis; 6.6-7.4% Ca basis; 9.0-10.5% CaO basis
• Grade: CP
• Ignition Residue: ≤10%
• Impurities: ≤0.004% heavy metals (as Pb); ≤0.3% free acid (as stearic acid)
• Antion Traces: chloride (Cl-): ≤200 mg/kg; sulfate (SO42-): ≤1000 mg/kg
• Loss on Drying: ≤3% loss on drying, 105 °C, 3 h
• Linear Formula: [CH3(CH2)16COO]2Ca

DETAILS

Sigma Aldrich - 85685

General description
Calcium stearate is a compound of calcium with a mixture of solid organic acids obtained from fats and consists chiefly of variable proportions of calcium stearate and calcium palmitate.