O-(2-{2-[(2H)hydroxy]ethoxy}ethyl)(2H)

• ChemBase ID: 137977
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: OCCOCCO
• Canonical SMILES: OCCOCCO
• InChI: InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
• InChIKey: MTHSVFCYNBDYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(2-{2-[(^2H)hydroxy]ethoxy}ethyl)(^2H)
• IUPAC Traditional name: O-(2-{2-[(^2H)hydroxy]ethoxy}ethyl)(^2H)
• Synonyms: Di(ethylene glycol-d2); 二乙二醇-d2

Database IDs

• CAS Number: 18995-18-1
• MDL Number: MFCD00274346
• PubChem SID: 162232236; 24869740
• PubChem CID: 16213024

CALCULATED PROPERTIES

• Acid pKa: 14.820126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2556546
• LogD (pH = 7.4): -1.2556546
• Log P: -1.2556546
• Molar Refractivity: 25.5971 cm^3
• Polarizability: 10.241282 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 °C(lit.)
• Boiling Point: 245 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.139 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 46
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 108.11 by atom % calculation
• Linear Formula: O(CH2CH2OD)2

DETAILS

Sigma Aldrich - 460761

Packaging
1, 5 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.