bis(propan-2-yloxy)calcium

• ChemBase ID: 151043
• Molecular Formular: C6H14CaO2
• Molecular Mass: 158.25216
• Monoisotopic Mass: 158.06197067
• SMILES: CC(C)O[Ca]OC(C)C
• Canonical SMILES: CC(O[Ca]OC(C)C)C
• InChI: InChI=1S/2C3H7O.Ca/c2*1-3(2)4;/h2*3H,1-2H3;/q2*-1;+2
• InChIKey: MMLSWLZTJDJYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yloxy)calcium
• IUPAC Traditional name: diisopropoxycalcium
• Synonyms: Calcium isopropoxide; 异丙醇钙

Database IDs

• CAS Number: 15571-51-4
• EC Number: 239-621-9
• MDL Number: MFCD00070429
• PubChem SID: 162245202; 24873115
• PubChem CID: 11389540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3946
• LogD (pH = 7.4): 1.3946
• Log P: 1.3946
• Molar Refractivity: 32.4286 cm^3
• Polarizability: 15.813801 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3205
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H252-H314
• GHS Precautionary statements: P235 + P410-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3205 4.2/PG 3

Product Information

• Purity: ≥99% trace metals basis
• Linear Formula: Ca(OCH(CH3)2)2

DETAILS

Sigma Aldrich - 497398

Packaging
2 g in glass bottle