ethyl 2-(diethoxyphosphoryl)pentanoate

• ChemBase ID: 303132
• Molecular Formular: C11H23O5P
• Molecular Mass: 266.271081
• Monoisotopic Mass: 266.12831047
• SMILES: CCCC(C(=O)OCC)P(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)CCC
• InChI: InChI=1S/C11H23O5P/c1-5-9-10(11(12)14-6-2)17(13,15-7-3)16-8-4/h10H,5-9H2,1-4H3
• InChIKey: BUPVIVDUPRDDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diethoxyphosphoryl)pentanoate
• IUPAC Traditional name: ethyl 2-(diethoxyphosphoryl)pentanoate
• Synonyms: Triethyl 2-phosphonopentanoate; 2-膦酰戊酸三乙脂

Database IDs

• CAS Number: 35051-49-1
• MDL Number: MFCD00015163

CALCULATED PROPERTIES

• Acid pKa: 19.171165
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0645368
• LogD (pH = 7.4): 2.0645368
• Log P: 2.0645368
• Molar Refractivity: 65.2324 cm^3
• Polarizability: 26.508768 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 98°C/2mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%