(2H4)ethane-1,2-di(2H)ol

• ChemBase ID: 138383
• Molecular Formular: C2H6O2
• Molecular Mass: 62.06784
• Monoisotopic Mass: 62.03677943
• SMILES: C(CO)O
• Canonical SMILES: OCCO
• InChI: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
• InChIKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)ethane-1,2-di(^2H)ol
• IUPAC Traditional name: (^2H₄)ethane-1,2-di(^2H)ol
• Synonyms: Ethylene glycol-d6; Ethylene glycol-d; 氘代乙二醇-d6

Database IDs

• CAS Number: 15054-86-1
• EC Number: 239-122-6
• MDL Number: MFCD00078666
• PubChem SID: 24877757; 162232639
• PubChem CID: 2733139

CALCULATED PROPERTIES

• Acid pKa: 14.830189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2086791
• LogD (pH = 7.4): -1.2086791
• Log P: -1.2086791
• Molar Refractivity: 14.5536 cm^3
• Polarizability: 5.7186804 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -13 °C(lit.)
• Boiling Point: 196-198 °C(lit.); 86-87°C/8mm
• Flash Point: 110 °C; 111°C(232°F); 230 °F
• Density: 1.189; 1.220 g/mL at 25 °C
• Refractive Index: n20/D 1.431(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H303
• GHS Precautionary statements: P312

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % D
• Mol. Weight: mol wt 68.12
• Linear Formula: DOCD2CD2OD

DETAILS

Sigma Aldrich - 530549

Packaging
5 g in ampule