(2,2,2-2H3)ethan-1-ol

• ChemBase ID: 148950
• Molecular Formular: C2H6O
• Molecular Mass: 46.06844
• Monoisotopic Mass: 46.04186481
• SMILES: CCO
• Canonical SMILES: CCO
• InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
• InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-^2H₃)ethan-1-ol
• IUPAC Traditional name: (2,2,2-^2H₃)ethanol
• Synonyms: Ethyl alcohol-2,2,2-d3; Ethanol-2,2,2-d3; 乙醇-2,2,2-d3

Database IDs

• CAS Number: 1759-87-1
• MDL Number: MFCD00070593
• PubChem SID: 162243120; 24859785
• PubChem CID: 519451

CALCULATED PROPERTIES

• Acid pKa: 16.470615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1617691
• LogD (pH = 7.4): -0.1617691
• Log P: -0.1617691
• Molar Refractivity: 13.0099 cm^3
• Polarizability: 5.037121 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 0.835 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3611(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H335
• GHS Precautionary statements: P210-P261
• RID/ADR: UN 1170 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 49.09
• Linear Formula: CD3CH2OH

DETAILS

Sigma Aldrich - 329347

Packaging
1, 5 g in ampule