barium(2+) ion bis(4-cyclohexylbutanoate)

• ChemBase ID: 106963
• Molecular Formular: C20H34BaO4
• Molecular Mass: 475.80856
• Monoisotopic Mass: 476.15095657
• SMILES: [Ba+2].[O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1
• Canonical SMILES: [O-]C(=O)CCCC1CCCCC1.[O-]C(=O)CCCC1CCCCC1.[Ba+2]
• InChI: InChI=1S/2C10H18O2.Ba/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: NFAVTTVOXXCARJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(4-cyclohexylbutanoate)
• IUPAC Traditional name: barium(2+) bis(4-cyclohexylbutanoate); barium(2+) ion bis(4-cyclohexylbutanoate)
• Synonyms: BARIUM CYCLOHEXANEBUTYRATE; Cyclohexanebutyric acid barium salt; 4-Cyclohexylbutyric acid barium salt; Barium cyclohexanebutyrate, AAS; 环己烷丁酸钡, AAS

Database IDs

• CAS Number: 62669-65-2
• EC Number: 263-685-7
• MDL Number: MFCD00036397
• PubChem SID: 162092929
• PubChem CID: 112911

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: ca 225°C dec.

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN1564
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22; R:20/22
• Safety Statements: 28; S:28
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A

Product Information

• Purity: Ba 28.9%

DETAILS

MP Biomedicals - 05202071

MP Biomedicals Rare Chemical collection