bis(3-methylbutoxy)phosphinic acid

• ChemBase ID: 110180
• Molecular Formular: C10H23O4P
• Molecular Mass: 238.260981
• Monoisotopic Mass: 238.13339585
• SMILES: CC(C)CCOP(=O)(O)OCCC(C)C
• Canonical SMILES: CC(CCOP(=O)(OCCC(C)C)O)C
• InChI: InChI=1S/C10H23O4P/c1-9(2)5-7-13-15(11,12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,11,12)
• InChIKey: PYKHKJJMHQLJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-methylbutoxy)phosphinic acid
• IUPAC Traditional name: bis(3-methylbutoxy)phosphinic acid
• Synonyms: DIISOAMYL PHOSPHATE, 50-50 MONO-DI-MIXTURE

Database IDs

• CAS Number: 3138-42-9
• PubChem SID: 162095733
• PubChem CID: 15109998

CALCULATED PROPERTIES

• Acid pKa: 1.9408264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6087492
• LogD (pH = 7.4): 0.58161235
• Log P: 2.9576538
• Molar Refractivity: 60.4609 cm^3
• Polarizability: 24.309528 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214030

MP Biomedicals Rare Chemical collection