zinc(2+) ion bis(4-cyclohexylbutanoate) dihydrate

• ChemBase ID: 303460
• Molecular Formular: C20H38O6Zn
• Molecular Mass: 439.89212
• Monoisotopic Mass: 438.19598094
• SMILES: C1CCC(CC1)CCCC(=O)[O-].C1CCC(CC1)CCCC(=O)[O-].O.O.[Zn+2]
• Canonical SMILES: [O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1.O.O.[Zn+2]
• InChI: InChI=1S/2C10H18O2.2H2O.Zn/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;;;/h2*9H,1-8H2,(H,11,12);2*1H2;/q;;;;+2/p-2
• InChIKey: GJGOEGDBGIUFRH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(4-cyclohexylbutanoate) dihydrate
• IUPAC Traditional name: zinc(2+) ion bis(4-cyclohexylbutanoate) dihydrate
• Synonyms: Cyclohexanebutyric acid zinc salt dihydrate; 4-Cyclohexylbutyric acid zinc salt dihydrate; Zinc cyclohexanebutyrate dihydrate, AAS; 环己烷丁酸锌二水合物, AAS

Database IDs

• CAS Number: 38582-18-2
• EC Number: 254-017-5
• MDL Number: MFCD00035537

CALCULATED PROPERTIES

• Acid pKa: 5.0541363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3894231
• LogD (pH = 7.4): 0.6476406
• Log P: 2.9678953
• Molar Refractivity: 58.4601 cm^3
• Polarizability: 18.819902 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 77-80°C

Safety Information

• TSCA Listed: 是