hex-3-yn-1-ol

• ChemBase ID: 89883
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: OCCC#CCC
• Canonical SMILES: OCCC#CCC
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3
• InChIKey: ODEHKVYXWLXRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-yn-1-ol
• IUPAC Traditional name: hex-3-yn-1-ol; 3-hexyn-1-ol
• Synonyms: 3-Hexyn-1-ol; 3-Hexyn-1-ol; 3-己炔-1-醇

Database IDs

• CAS Number: 1002-28-4
• EC Number: 213-685-8
• MDL Number: MFCD00002957
• PubChem SID: 24854676; 162076738
• PubChem CID: 66083

CALCULATED PROPERTIES

• Acid pKa: 16.127457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.279166
• LogD (pH = 7.4): 1.279166
• Log P: 1.279166
• Molar Refractivity: 30.6983 cm^3
• Polarizability: 11.301622 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64 °C/12 mmHg(lit.); 63-64°C/12mm
• Flash Point: 145.4 °F; 63 °C
• Density: 0.898 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36/37/39; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C2H5C≡CCH2CH2OH

DETAILS

MP Biomedicals - 05208553

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244430

Packaging
25 g in glass bottle