oct-2-yn-1-ol

• ChemBase ID: 139650
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCCCC#CCO
• Canonical SMILES: CCCCCC#CCO
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h9H,2-5,8H2,1H3
• InChIKey: TTWYFVOMGMBZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-2-yn-1-ol
• IUPAC Traditional name: 2-octyn-1-ol
• Synonyms: 2-Octyn-1-ol; 2-辛炔-1-醇

Database IDs

• CAS Number: 20739-58-6
• MDL Number: MFCD00039542
• Beilstein Number: 1744120
• PubChem SID: 162233898; 24882353
• PubChem CID: 140750

CALCULATED PROPERTIES

• Acid pKa: 13.552815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3242106
• LogD (pH = 7.4): 2.3242104
• Log P: 2.3242106
• Molar Refractivity: 39.7463 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/2 mmHg(lit.); 76-78°C/2mm
• Flash Point: 195.8 °F; 91 °C; 91°C(195°F)
• Density: 0.880; 0.880 g/mL at 25 °C(lit.)
• Refractive Index: 1.4560; n20/D 1.455; n20/D 1.4560(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3(CH2)4C≡COH

DETAILS

Sigma Aldrich - 630837

Packaging
5 g in glass bottle

REFERENCES

• Undergoes hydromagnesiation reaction with isobutylmagnesium bromide in the presence of titanocene dichloride. The resulting vinylmagnesio-derivatives react with aldehydes to give tertiary allylic alcohols: Org. Synth. Coll., 8, 507 (1993). For further information, see Bis(cyclopentadienyl)titanium dichloride, A11456.