ethan(17O)ol

• ChemBase ID: 134573
• Molecular Formular: C2H6O
• Molecular Mass: 47.0681717
• Monoisotopic Mass: 47.04608189
• SMILES: CC[17OH]
• Canonical SMILES: CC[17OH]
• InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i3+1
• InChIKey: LFQSCWFLJHTTHZ-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethan(^1^7O)ol
• IUPAC Traditional name: ethan(^1^7O)ol
• Synonyms: Ethyl alcohol-17O; Ethanol-17O; 酒精-17O; 乙醇-17O

Database IDs

• CAS Number: 255043-66-4
• MDL Number: MFCD01075637
• PubChem SID: 162228849
• PubChem CID: 58233034

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: 0.798 g/mL at 25 °C(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
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 1170 3/PG 2

Product Information

• Isotopic Purity: 20 atom % 17O
• Mol. Weight: mol wt 45.26 by atom % calculation
• Linear Formula: CH3CH217O

DETAILS

Sigma Aldrich - 586293

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.