bis(tetrabutylphosphanium) propanedioate

• ChemBase ID: 143397
• Molecular Formular: C35H74O4P2
• Molecular Mass: 620.907182
• Monoisotopic Mass: 620.50623411
• SMILES: CCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](CCCC)(CCCC)CCCC.C(C(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC.CCCC[P+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/2C16H36P.C3H4O4/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4-2(5)1-3(6)7/h2*5-16H2,1-4H3;1H2,(H,4,5)(H,6,7)/q2*+1;/p-2
• InChIKey: WQTXZYHEQMEIDJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(tetrabutylphosphanium) propanedioate
• IUPAC Traditional name: bis(tetrabutylphosphonium) malonate
• Synonyms: Tetrabutylphosphonium malonate; 四丁基丙二酸膦

Database IDs

• CAS Number: 1196086-79-9
• MDL Number: MFCD16621481
• PubChem SID: 162237617
• PubChem CID: 44473435

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5721793
• LogD (pH = 7.4): 5.5721793
• Log P: 5.5721793
• Molar Refractivity: 83.0876 cm^3
• Polarizability: 33.34857 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-122 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C35H74O4P2

DETAILS

Sigma Aldrich - 721646

Packaging
5 g in glass bottle