hex-5-yn-1-ol

• ChemBase ID: 87255
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: OCCCCC#C
• Canonical SMILES: OCCCCC#C
• InChI: InChI=1S/C6H10O/c1-2-3-4-5-6-7/h1,7H,3-6H2
• InChIKey: GOQJMMHTSOQIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-yn-1-ol
• IUPAC Traditional name: hex-5-yn-1-ol
• Synonyms: 5-Hexyn-1-ol; Hex-5-yn-1-ol; 5-己炔-1-醇

Database IDs

• CAS Number: 928-90-5
• MDL Number: MFCD00002980
• Beilstein Number: 1739774
• PubChem SID: 162074366; 24877797; 24858225
• PubChem CID: 70234

CALCULATED PROPERTIES

• Acid pKa: 16.869614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8873045
• LogD (pH = 7.4): 0.8873045
• Log P: 0.8873045
• Molar Refractivity: 29.7985 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

• Apperance: Liquid
• Boiling Point: 73-75 °C/15 mmHg(lit.); 73-75°C/15mm; 73-75°C/15mm
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 0.880; 0.89 g/mL at 25 °C(lit.); 0.890
• Refractive Index: 1.4451; n20/D 1.450; n20/D 1.450(lit.)

Safety Information

• Storage Warning: Irritant/Air Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: ≥95% (GC); 96%; 97%
• Grade: technical
• Linear Formula: HC≡C(CH2)4OH

DETAILS

Sigma Aldrich - 302015

Packaging
1, 5, 25 g in glass bottle