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

• ChemBase ID: 149054
• Molecular Formular: C10H16CaO5
• Molecular Mass: 256.30904
• Monoisotopic Mass: 256.06236459
• SMILES: C/C(=C\C(=O)C)/O[Ca]O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C\C(=O)C)/O[Ca]O/C(=C/C(=O)C)/C.O
• InChI: InChI=1S/2C5H8O2.Ca.H2O/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;1H2/q;;+2;/p-2
• InChIKey: FFWWBMKQRYMOKA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]calcio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]calcio}oxy)pent-3-en-2-one hydrate
• Synonyms: Ca(acac)2; 2,4-Pentanedione calcium derivative; Calcium acetylacetonate hydrate; 2,4-戊二酮 钙衍生物; 乙酰丙酮钙 水合物

Database IDs

• CAS Number: 345909-31-1
• EC Number: 243-001-3
• MDL Number: MFCD00150163
• PubChem SID: 162243223; 24892336
• PubChem CID: 71311381

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

• Apperance: solid
• Melting Point: >280 °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: 99.95%
• Compostion: Degree of hydration, ~0.5
• Linear Formula: Ca(C5H7O2)2 · xH2O

DETAILS

Sigma Aldrich - C107

Packaging
25 g in glass bottle