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

• ChemBase ID: 135127
• Molecular Formular: C8H17O5P
• Molecular Mass: 225.18399584
• Monoisotopic Mass: 225.08471511
• SMILES: CCOC(=O)[13CH2]P(=O)(OCC)OCC
• Canonical SMILES: CCOC(=O)[13CH2]P(=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/i7+1
• InChIKey: GGUBFICZYGKNTD-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82426-28-6
• MDL Number: MFCD00064454
• PubChem SID: 24857644; 162229402
• PubChem CID: 16211869

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; 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 51/53
• Safety Statements: 61

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 225.18 by atom % calculation; mol wt 225.19 by atom % calculation
• Linear Formula: (C2H5O)2P(O)13CH2CO2C2H5

DETAILS

Sigma Aldrich - 603651

Packaging
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.

Sigma Aldrich - 293202

Packaging
Packaged in ampules
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.