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

• ChemBase ID: 148334
• Molecular Formular: C20H34BaO4
• Molecular Mass: 475.80856
• Monoisotopic Mass: 476.15095657
• SMILES: C1CCC(CC1)CCCC(=O)O[Ba]OC(=O)CCCC1CCCCC1
• Canonical SMILES: O=C(O[Ba]OC(=O)CCCC1CCCCC1)CCCC1CCCCC1
• 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: [(4-cyclohexylbutanoyl)oxy]bario 4-cyclohexylbutanoate
• IUPAC Traditional name: [(4-cyclohexylbutanoyl)oxy]bario 4-cyclohexylbutanoate
• Synonyms: Bis(cyclohexanebutanoic acid)barium salt; Barium 4-cyclohexylbutyrate; Cyclohexanebutyric acid barium salt; Barium cyclohexanebutyrate; 环己基丁酸钡; 环己烷丁酸 钡盐; 环己烷丁酸钡

Database IDs

• CAS Number: 62669-65-2
• EC Number: 263-685-7
• MDL Number: MFCD00036397
• PubChem SID: 162242510; 24853674
• PubChem CID: 4646077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3516
• LogD (pH = 7.4): 5.3516
• Log P: 5.3516
• Molar Refractivity: 93.3908 cm^3
• Polarizability: 42.839798 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder and chunks
• Melting Point: 225 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1564 6.1/PG 3

Product Information

• Linear Formula: [C6H11(CH2)3CO2]2Ba

DETAILS

Sigma Aldrich - 228109

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