(2H4)ethane-1,2-diol

• ChemBase ID: 148628
• 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-diol
• IUPAC Traditional name: (^2H₄)ethane-1,2-diol
• Synonyms: Ethylene-d4 glycol; 氘代乙二醇

Database IDs

• CAS Number: 2219-51-4
• EC Number: 218-730-5
• MDL Number: MFCD00144289
• PubChem SID: 162242803; 24861502
• PubChem CID: 2733137

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

• Melting Point: -13 °C(lit.)
• Boiling Point: 196-198 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.184 g/mL at 25 °C
• Refractive Index: n20/D 1.428(lit.)
• Mass Shift: M+4

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 66.01
• Linear Formula: HOCD2CD2OH

DETAILS

Sigma Aldrich - 347442

Packaging
1 g in glass bottle