bis[(2,2-dimethyloctanoyl)oxy]bismuthanyl 2,2-dimethyloctanoate

• ChemBase ID: 147832
• Molecular Formular: C30H57BiO6
• Molecular Mass: 722.75038
• Monoisotopic Mass: 722.39591254
• SMILES: CCCCCCC(C)(C)C(=O)O[Bi](OC(=O)C(C)(C)CCCCCC)OC(=O)C(C)(C)CCCCCC
• Canonical SMILES: CCCCCCC(C(=O)O[Bi](OC(=O)C(CCCCCC)(C)C)OC(=O)C(CCCCCC)(C)C)(C)C
• InChI: InChI=1S/3C10H20O2.Bi/c3*1-4-5-6-7-8-10(2,3)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3
• InChIKey: TUQRJVHQQXIPMN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(2,2-dimethyloctanoyl)oxy]bismuthanyl 2,2-dimethyloctanoate
• IUPAC Traditional name: bis[(2,2-dimethyloctanoyl)oxy]bismuthanyl 2,2-dimethyloctanoate
• Synonyms: Bismuth trineodecanoate; Neodecanoic acid bismuth salt; Bismuth neodecanoate; 新十二酸铋

Database IDs

• CAS Number: 34364-26-6
• EC Number: 251-964-6
• MDL Number: MFCD00070469
• PubChem SID: 24878296; 162242015
• PubChem CID: 16684785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.4915
• LogD (pH = 7.4): 11.4915
• Log P: 11.4915
• Molar Refractivity: 145.2705 cm^3
• Polarizability: 65.6952 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 300 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.145 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Linear Formula: Bi(OCOC(CH3)2(CH2)5CH3)3

DETAILS

Sigma Aldrich - 544132

Packaging
250 g in glass bottle