(1,1-2H2)ethan-1-ol

• ChemBase ID: 148969
• Molecular Formular: C2H6O
• Molecular Mass: 46.06844
• Monoisotopic Mass: 46.04186481
• SMILES: C(C)O
• Canonical SMILES: CCO
• InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
• InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-^2H₂)ethan-1-ol
• IUPAC Traditional name: (1,1-^2H₂)ethanol
• Synonyms: Ethyl-1,1-d2 alcohol; Ethanol-1,1-d2; 酒精-1,1-d2; 乙醇-1,1-d2

Database IDs

• CAS Number: 1859-09-2
• MDL Number: MFCD00075387
• PubChem SID: 162243139; 24861501
• PubChem CID: 137238

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

• Melting Point: -114 °C(lit.)
• Boiling Point: 78 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 0.823 g/mL at 25 °C
• Refractive Index: n20/D 1.36(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7-16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 1170 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 48.09
• Linear Formula: CH3CD2OH

DETAILS

Sigma Aldrich - 347434

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.