pent-4-yn-2-ol

• ChemBase ID: 108070
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CC(O)CC#C
• Canonical SMILES: CC(CC#C)O
• InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3
• InChIKey: JTHLRRZARWSHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-yn-2-ol
• IUPAC Traditional name: pent-4-yn-2-ol
• Synonyms: (±)-4-Pentyn-2-ol; 4-PENTYNE-2-OL; (±)-4-Pentyn-2-ol; 4-Pentyn-2-ol; pent-4-yn-2-ol; (±)-4-戊炔-2-醇; (±)-4-戊炔-2-醇; 4-戊炔-2-醇

Database IDs

• CAS Number: 2117-11-5
• EC Number: 218-321-1
• MDL Number: MFCD00004555
• Beilstein Number: 1734245
• PubChem SID: 24856305; 162093577
• PubChem CID: 92915

CALCULATED PROPERTIES

• Acid pKa: 17.189383
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4147422
• LogD (pH = 7.4): 0.4147422
• Log P: 0.4147422
• Molar Refractivity: 25.0153 cm^3
• Polarizability: 9.459557 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127 °C(lit.); 126-127°C
• Flash Point: 37 °C; 37°C(98°F); 98.6 °F
• Density: 0.892; 0.892 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438; n20/D 1.438(lit.)
• Hydrophobicity(logP): 0.124

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: 10-36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 否
• 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, Faceshields, 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%; ≥98.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: HC≡CCH2CH(OH)CH3

DETAILS

MP Biomedicals - 05205958

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 268992

Packaging
5, 25 g in glass bottle