ethan(2H)ol

• ChemBase ID: 135951
• Molecular Formular: C2H6O
• Molecular Mass: 46.06844
• Monoisotopic Mass: 46.04186481
• SMILES: OCC
• Canonical SMILES: CCO
• InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
• InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethan(^2H)ol
• IUPAC Traditional name: ethan(^2H)ol
• Synonyms: Ethanol-OD; Ethyl alcohol-d; Ethan(ol-d); 乙醇-d1; 重氢乙醇; 氘代乙醇-d1

Database IDs

• CAS Number: 925-93-9
• EC Number: 213-128-9
• MDL Number: MFCD00044669
• Beilstein Number: 1731246
• PubChem SID: 24849178; 162230222; 24868710
• PubChem CID: 123093

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: 5.1077914 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: 0.806 g/mL at 25 °C
• Refractive Index: n20/D 1.359(lit.)
• Mass Shift: M+1

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; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• RID/ADR: UN 1170 3/PG 2

Product Information

• Concentration: 95% in D2O
• Isotopic Purity: 99 atom % D; 99.5 atom % D
• Mol. Weight: mol wt 47.08
• Linear Formula: C2H5OD

DETAILS

Sigma Aldrich - 452556

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 151904

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 615129

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.