[(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate

• ChemBase ID: 147745
• Molecular Formular: C20H34CuO4
• Molecular Mass: 402.02756
• Monoisotopic Mass: 401.17530707
• SMILES: C1CCC(CC1)CCCC(=O)O[Cu]OC(=O)CCCC1CCCCC1
• Canonical SMILES: O=C(O[Cu]OC(=O)CCCC1CCCCC1)CCCC1CCCCC1
• InChI: InChI=1S/2C10H18O2.Cu/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
• InChIKey: FGUOYHAMMRMUQO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate
• IUPAC Traditional name: [(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate
• Synonyms: Copper(II) cyclohexanebutyrate; 环己烷丁酸铜(II)盐

Database IDs

• CAS Number: 2218-80-6
• EC Number: 218-723-7
• MDL Number: MFCD00036399
• PubChem SID: 162241928; 24853678
• PubChem CID: 71311300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8016
• LogD (pH = 7.4): 4.8016
• Log P: 4.8016
• Molar Refractivity: 93.3908 cm^3
• Polarizability: 40.885815 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 126 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: [C6H11(CH2)3CO2]2Cu

DETAILS

Sigma Aldrich - 228184

Packaging
1 g in glass bottle