2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]cuprio}oxy)hept-4-en-3-one

• ChemBase ID: 148930
• Molecular Formular: C22H38CuO4
• Molecular Mass: 430.08072
• Monoisotopic Mass: 429.2066072
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Cu]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Cu]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
• 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
• InChIKey: VCIKJQZFNVXWPF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]cuprio}oxy)hept-4-en-3-one
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]cuprio}oxy)hept-4-en-3-one
• Synonyms: Cu(TMHD)2; 2,2,6,6-Tetramethyl-3,5-heptanedione copper(II) derivative; Copper bis(2,2,6,6-tetramethyl-3,5-heptanedionate); 2,2,6,6-四甲基-3,5-庚二酮 铜(II) 衍生物; 双(2,2,6,6-四甲基-3,5-庚二酮酸)铜

Database IDs

• CAS Number: 14040-05-2
• MDL Number: MFCD00058920
• PubChem SID: 162243100; 24861293
• PubChem CID: 71311373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4198
• LogD (pH = 7.4): 6.4198
• Log P: 6.4198
• Molar Refractivity: 109.042 cm^3
• Polarizability: 45.497044 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 198 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: Cu(OCC(CH3)3CHCOC(CH3)3)2

DETAILS

Sigma Aldrich - 345083

General description
Atomic number of base material: 29 Copper
Packaging
1 g in glass bottle