4-({[(4-oxopent-2-en-2-yl)oxy]calcio}oxy)pent-3-en-2-one

• ChemBase ID: 111675
• Molecular Formular: C10H14CaO4
• Molecular Mass: 238.29376
• Monoisotopic Mass: 238.05179991
• SMILES: CC(=O)/C=C(\C)/O[Ca]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Ca]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Ca/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: QAZYYQMPRQKMAC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]calcio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]calcio}oxy)pent-3-en-2-one
• Synonyms: CALCIUM ACETYLACETONATE; Bis(2,4-pentanedionato)calcium; Ca-AcAc; Calcium acetylacetonate

Database IDs

• CAS Number: 19372-44-2
• EC Number: 243-001-3
• MDL Number: MFCD00013486
• Beilstein Number: 4157955
• PubChem SID: 24886808; 162105792
• PubChem CID: 53393541

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2046
• LogD (pH = 7.4): 0.2046
• Log P: 0.2046
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 22.888134 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 63-22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H361
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥95% (T)
• Grade: produced by Wacker
• Impurities: <0.5% water
• Empirical Formula (Hill Notation): C10H14CaO4

DETAILS

MP Biomedicals - 05220338

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 75272

Other Notes
prices for bulk quantities on request