(2H5)ethan-1-ol

• ChemBase ID: 149553
• 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-ol
• IUPAC Traditional name: (^2H₅)ethanol
• Synonyms: Ethyl-d5 alcohol; Ethanol-1,1,2,2,2-d5; Ethyl Alcohol-d5; Alcohol-d5; Alcohol-d5 Anhydrous; Algrain-d5; Anhydrol-d5; Bioethanol-d5; Black Warrant-d5; CDA 19-d5; Denatured Alcohol-d5; Denatured Ethanol-d5; Desinfektol EL-d5; Esumiru WK 88-d5; Ethicap-d5; Ethyl Hydrate-d5; Ethyl Hydroxide-d5; Germ-X-d5; Hinetoless-d5; IMS 99-d5; Infinity Pure-d5; Jaysol-d5; Jaysol S-d5; Lux-d5; Methylcarbinol-d5; Molasses Alcohol-d5; NSC 85228-d5; Neocol CQ-d5; Potato Alcohol-d5; SDA 3A-d5; SY Fresh M-d5; Sekundasprit-d5; Sterillium Rub-d5; Synasol-d5; Tecsol-d5; Vinic Alcohol-d5; Ethanol-d5; 氘代乙醇-d5; 乙醇-1,1,2,2,2-d5

Database IDs

• CAS Number: 1859-08-1
• MDL Number: MFCD00144264
• PubChem SID: 162243718; 24872474
• PubChem CID: 12201693

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: 48.2 °F; 9 °C
• Density: 0.871 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.358(lit.)
• Mass Shift: M+5

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: 99.5 atom % D
• Mol. Weight: mol wt 51.11
• Linear Formula: CD3CD2OH

DETAILS

Sigma Aldrich - 489336

Packaging
5 g in ampule

Toronto Research Chemicals - E890122

Most ethyl alcohol is used in alcoholic beverages in suitable dilutions. Other uses are as solvent in laboratory and industry , in the manufacture of denatured alcohol, pharmaceuticals, in perfumery, in organic synthesis. Used as antiseptic.

REFERENCES

• Wiberg, G.S., et al.: Toxicol. Appl. Pharmacol., 16, 718 (1970)
• Brown, N.A., et al.: Science, 206, 573 (1970)