tris(1,2-13C2)ethyl phosphate

• ChemBase ID: 136291
• Molecular Formular: C6H15O4P
• Molecular Mass: 188.11059003
• Monoisotopic Mass: 188.09092462
• SMILES: [13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2]OP(=O)(O[13CH2][13CH3])O[13CH2][13CH3]
• InChI: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: DQWPFSLDHJDLRL-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1,2-^1^3C₂)ethyl phosphate
• IUPAC Traditional name: tris(1,2-^1^3C₂)ethyl phosphate
• Synonyms: Ethyl-13C6 phosphate; TEP-13C6; Triethyl-13C6 phosphate; 磷酸三乙酯-13C6

Database IDs

• CAS Number: 1228182-36-2
• MDL Number: MFCD16621466
• PubChem SID: 162230561
• PubChem CID: 71309706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1842022
• LogD (pH = 7.4): 1.1842022
• Log P: 1.1842022
• Molar Refractivity: 42.3446 cm^3
• Polarizability: 17.253616 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C(lit.)
• Flash Point: 116 °C; 240.8 °F
• Density: 1.107 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 188.05 by atom % calculation
• Linear Formula: (13C2H5O)3PO

DETAILS

Sigma Aldrich - 719765

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.