copper(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

• ChemBase ID: 303013
• Molecular Formular: C22H38CuO4
• Molecular Mass: 430.08072
• Monoisotopic Mass: 429.2066072
• SMILES: CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Cu+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Cu+2]
• InChI: InChI=1S/2C11H20O2.Cu/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7-
• InChIKey: VCIKJQZFNVXWPF-ATMONBRVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• IUPAC Traditional name: copper(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• Synonyms: Copper(II)-DPM; Cu(TMHD)2; Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II); 双(2,2,6,6,-四甲基-3,5-庚二酮)铜(II)

Database IDs

• CAS Number: 14040-05-2
• MDL Number: MFCD00058920

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 198°C
• Boiling Point: 100°C/0.1mm subl.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%; 99.9% (metals basis)