ethyl 4-(diethoxyphosphoryl)butanoate

• ChemBase ID: 7542
• Molecular Formular: C10H21O5P
• Molecular Mass: 252.244501
• Monoisotopic Mass: 252.1126604
• SMILES: O=C(OCC)CCCP(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)CCCP(=O)(OCC)OCC
• InChI: InChI=1S/C10H21O5P/c1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3/h4-9H2,1-3H3
• InChIKey: FYESTJSRASJZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(diethoxyphosphoryl)butanoate
• IUPAC Traditional name: ethyl 4-(diethoxyphosphoryl)butanoate
• Synonyms: Diethyl 3-(ethoxycarbonyl)propanephosphonate; 4-Phosphonobutyric acid triethyl ester; Triethyl 4-phosphonobutyrate; Diethyl[3-(ethoxycarbonyl)propyl]phosphonate; Triethyl 4-phosphonobutyrate; 4-膦酰丁酸三乙脂

Database IDs

• CAS Number: 2327-69-7
• MDL Number: MFCD00015168
• Beilstein Number: 1791802
• PubChem SID: 160970849
• PubChem CID: 281201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0387793
• LogD (pH = 7.4): 1.0387793
• Log P: 1.0387793
• Molar Refractivity: 60.8203 cm^3
• Polarizability: 24.684145 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-119°C/0.4mm; 117-119°C/0.4mm
• Refractive Index: 1.4370

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%; 97%