2-[2-hydroxy(2H4)ethoxy](2H4)ethan-1-ol

• ChemBase ID: 135677
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: C(COCCO)O
• 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: 2-[2-hydroxy(^2H₄)ethoxy](^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-[2-hydroxy(^2H₄)ethoxy](^2H₄)ethanol
• Synonyms: 2-(2-Hydroxyethoxy) ethanol-d8; Di(ethylene-d8 glycol); 2-(2-羟基乙氧基) 乙醇-d8; 二甘醇-d8

Database IDs

• CAS Number: 102867-56-1
• MDL Number: MFCD00144113
• PubChem SID: 162229950
• PubChem CID: 71309368

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: 10.107258 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C
• Density: 1.201 g/mL at 25 °C
• Mass Shift: M+8

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: 98 atom % D
• Mol. Weight: mol wt 114.011 (atom % calculation)
• Linear Formula: (HOCD2CD2)2O

DETAILS

Sigma Aldrich - 699578

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.