pent-3-yn-2-ol

• ChemBase ID: 152719
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: CC#CC(C)O
• Canonical SMILES: CC#CC(O)C
• InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3
• InChIKey: HJFRLXPEVRXBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-3-yn-2-ol
• IUPAC Traditional name: pent-3-yn-2-ol
• Synonyms: 3-Pentyn-2-ol; 3-戊炔-2-醇

Database IDs

• CAS Number: 58072-60-9
• MDL Number: MFCD00046652
• Beilstein Number: 1736802
• PubChem SID: 162246862; 24887116
• PubChem CID: 141344

CALCULATED PROPERTIES

• Acid pKa: 14.50898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9625111
• LogD (pH = 7.4): 0.96251106
• Log P: 0.9625111
• Molar Refractivity: 25.7611 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: 138-140 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.900 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.448

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: CH3C≡CCH(OH)CH3

DETAILS

Sigma Aldrich - 77056

Packaging
1, 5 mL in glass bottle