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

• ChemBase ID: 147445
• Molecular Formular: C20H34NiO4
• Molecular Mass: 397.17496
• Monoisotopic Mass: 396.18105247
• SMILES: C1CCC(CC1)CCCC(=O)O[Ni]OC(=O)CCCC1CCCCC1
• Canonical SMILES: O=C(O[Ni]OC(=O)CCCC1CCCCC1)CCCC1CCCCC1
• InChI: InChI=1S/2C10H18O2.Ni/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: LSLSVVJPMABPLC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-cyclohexylbutanoyl)oxy]nickelio 4-cyclohexylbutanoate
• IUPAC Traditional name: [(4-cyclohexylbutanoyl)oxy]nickelio 4-cyclohexylbutanoate
• Synonyms: Nickel(II) cyclohexanebutyrate; 环己烷丁酸镍

Database IDs

• CAS Number: 3906-55-6
• EC Number: 223-463-2
• MDL Number: MFCD00036402
• PubChem SID: 24853681; 162241633
• PubChem CID: 71311275

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: 40.815643 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder and chunks
• Melting Point: 240 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-42/43
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334-H341-H350i-H360D-H372-H410
• GHS Precautionary statements: P201-P261-P273-P280-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Linear Formula: [C6H11(CH2)3CO2]2Ni

DETAILS

Sigma Aldrich - 228303

Application
Nickel standard salt for organic systems. Lot specific assay on label.
Packaging
5 g in glass bottle