(2H5)ethan-1-(2H)ol

• ChemBase ID: 135950
• 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: (^2H₅)ethan-1-(^2H)ol
• IUPAC Traditional name: (^2H₅)ethan(^2H)ol
• Synonyms: Ethyl alcohol-d6; Ethyl-d5 alcohol-d; Hexadeuteroethanol; Ethanol-d6; Ethanol-d6, anhydrous; Ethanol-d; 乙醇-d6; 全氘代乙醇; 六氘代乙醇; 氘代乙醇-d6; 无水氘代乙醇

Database IDs

• CAS Number: 1516-08-1
• EC Number: 216-162-2
• MDL Number: MFCD00051020
• Beilstein Number: 1699096
• PubChem SID: 162230221; 24851220
• PubChem CID: 102138

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

• Apperance: Liquid
• Boiling Point: 78 °C(lit.); 79°C
• Flash Point: 14 °C; 57.2 °F
• Density: 0.892 g/mL at 25 °C; 0.91
• Refractive Index: n20/D 1.358(lit.)
• Mass Shift: M+6

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Flammable (F)
• UN Number: 1170; UN1170
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 7-16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P233
• RID/ADR: UN 1170 3/PG 2

Product Information

• Purity: 99+% (Isotopic)
• Concentration: 95% in D2O
• Grade: anhydrous
• Isotopic Purity: 99 atom % D; 99.5 atom % D
• Mol. Weight: mol wt 52.12
• Linear Formula: CD3CD2OD

DETAILS

Sigma Aldrich - 186414

Packaging
1, 5 g in ampule

Sigma Aldrich - 611697

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.