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

• ChemBase ID: 151174
• Molecular Formular: C10H16CoO5
• Molecular Mass: 275.16424
• Monoisotopic Mass: 275.03296861
• SMILES: C/C(=C\C(=O)C)/O[Co]O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C\C(=O)C)/O[Co]O/C(=C/C(=O)C)/C.O
• InChI: InChI=1S/2C5H8O2.Co.H2O/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;1H2/q;;+2;/p-2
• InChIKey: CCSRIPNIKKQYHL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]cobaltio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]cobaltio}oxy)pent-3-en-2-one hydrate
• Synonyms: Cobalt(II) acetylacetonate hydrate; 乙酰丙酮钴(II) 水合物

Database IDs

• CAS Number: 123334-29-2
• EC Number: 237-855-6
• MDL Number: MFCD00149056
• PubChem SID: 24861267; 162245331
• PubChem CID: 71311503

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3046
• LogD (pH = 7.4): 0.3046
• Log P: 0.3046
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 23.404282 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40-41
• Safety Statements: 7-22-26-37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H318-H351
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Degree of hydration, ~2
• Linear Formula: Co(C5H7O2)2 · xH2O

DETAILS

Sigma Aldrich - 344613

Packaging
50 g in glass bottle