pent-2-yn-1-ol

• ChemBase ID: 89888
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: OCC#CCC
• Canonical SMILES: CCC#CCO
• InChI: InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3
• InChIKey: WLPYSOCRPHTIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-2-yn-1-ol
• IUPAC Traditional name: pent-2-yn-1-ol
• Synonyms: 2-Pentyn-1-ol; 2-Pentyn-1-ol; 2-戊炔-1-醇

Database IDs

• CAS Number: 6261-22-9
• EC Number: 228-411-2
• MDL Number: MFCD00040915
• Beilstein Number: 1734007
• PubChem SID: 24860304; 162076743
• PubChem CID: 80421

CALCULATED PROPERTIES

• Acid pKa: 13.554168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99050474
• LogD (pH = 7.4): 0.99050444
• Log P: 0.99050474
• Molar Refractivity: 25.9433 cm^3
• Polarizability: 9.459557 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154°C; 84-85 °C/57 mmHg(lit.); 84-85°C/57mm
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.909 g/mL at 25 °C(lit.); 0.910
• Refractive Index: 1.4520; n20/D 1.452(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P280G-P305+P351+P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: C2H5C≡CCH2OH

DETAILS

MP Biomedicals - 05201507

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 335312

Packaging
1, 5 g in glass bottle