diethyl butylphosphonate

• ChemBase ID: 74909
• Molecular Formular: C8H19O3P
• Molecular Mass: 194.208421
• Monoisotopic Mass: 194.1071811
• SMILES: P(=O)(OCC)(OCC)CCCC
• Canonical SMILES: CCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C8H19O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4-8H2,1-3H3
• InChIKey: KEOJOAVYGLGAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl butylphosphonate
• IUPAC Traditional name: diethyl butylphosphonate
• Synonyms: Diethyl butylphosphonate; 1-Butylphosphonic acid diethyl ester; Diethyl 1-butanephosphonate; Diethyl 1-butylphosphonate; 1-丁基膦酸二乙酯

Database IDs

• CAS Number: 2404-75-3
• EC Number: 000-000-0
• MDL Number: MFCD00082700; MFCD08445506
• Beilstein Number: 1763851
• PubChem SID: 162039827
• PubChem CID: 2773687

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8770841
• LogD (pH = 7.4): 1.8770841
• Log P: 1.8770841
• Molar Refractivity: 49.6372 cm^3
• Polarizability: 20.16064 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-76°C/1mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 99+%