ethyl 2-(diethoxyphosphoryl)(1,2-13C2)acetate

• ChemBase ID: 151399
• Molecular Formular: C8H17O5P
• Molecular Mass: 226.17665068
• Monoisotopic Mass: 226.08806995
• SMILES: CCO[13C](=O)[13CH2]P(=O)(OCC)OCC
• Canonical SMILES: CCO[13C](=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+1,8+1
• InChIKey: GGUBFICZYGKNTD-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diethoxyphosphoryl)(1,2-^1^3C₂)acetate
• IUPAC Traditional name: ethyl 2-(diethoxyphosphoryl)(1,2-^1^3C₂)acetate
• Synonyms: Triethyl phosphonoacetate-13C2; 膦酰基乙酸三乙酯-13C2

Database IDs

• CAS Number: 100940-60-1
• MDL Number: MFCD00064452
• PubChem SID: 24857136; 162245553
• PubChem CID: 10911236

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: 113 °C; 235.4 °F
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 226.16 by atom % calculation
• Linear Formula: (C2H5O)2P(O)13CH213CO2C2H5

DETAILS

Sigma Aldrich - 283843

Packaging
1 g 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.