ethyl 2-(diethoxyphosphoryl)(1-13C)acetate

• ChemBase ID: 138625
• Molecular Formular: C8H17O5P
• Molecular Mass: 225.18399584
• Monoisotopic Mass: 225.08471511
• SMILES: CCO[13C](=O)CP(=O)(OCC)OCC
• Canonical SMILES: CCO[13C](=O)CP(=O)(OCC)OCC
• InChI: InChI=1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3/i8+1
• InChIKey: GGUBFICZYGKNTD-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diethoxyphosphoryl)(1-^1^3C)acetate
• IUPAC Traditional name: ethyl 2-(diethoxyphosphoryl)(1-^1^3C)acetate
• Synonyms: Triethyl phosphonoacetate-1-13C; 膦酰基乙酸三乙酯-1-13C

Database IDs

• CAS Number: 61203-67-6
• MDL Number: MFCD00064453
• PubChem SID: 24857642; 162232877
• PubChem CID: 11218379

CALCULATED PROPERTIES

• Acid pKa: 17.777735
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6265928
• LogD (pH = 7.4): 0.6265928
• Log P: 0.6265928
• Molar Refractivity: 51.6135 cm^3
• Polarizability: 21.043863 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-145 °C/9 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• Safety Statements: 9-23-36-60
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H332

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: (C2H5O)2P(O)CH213CO2C2H5

DETAILS

Sigma Aldrich - 293180

Packaging
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.