but-2-yn-1-ol

• ChemBase ID: 77281
• Molecular Formular: C4H6O
• Molecular Mass: 70.08984
• Monoisotopic Mass: 70.04186481
• SMILES: OCC#CC
• Canonical SMILES: CC#CCO
• InChI: InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
• InChIKey: NEEDEQSZOUAJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-yn-1-ol
• IUPAC Traditional name: 2-butyn-1-ol
• Synonyms: 1-Hydroxybut-2-yne; But-2-yn-1-ol; 2-Butyn-1-ol; 2-BUTYN-1-OL; 1-Hydroxy-2-butyne; 2-丁炔-1-醇

Database IDs

• CAS Number: 764-01-2
• EC Number: 212-113-4
• MDL Number: MFCD00002914
• Beilstein Number: 1733676
• PubChem SID: 24854668; 162042154; 24851513
• PubChem CID: 12991

CALCULATED PROPERTIES

• Acid pKa: 13.666465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54593605
• LogD (pH = 7.4): 0.5459358
• Log P: 0.54593605
• Molar Refractivity: 21.3423 cm^3
• Polarizability: 7.6195855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2 - 0°C; -2°C; -2.2 °C(lit.); -2°C
• Boiling Point: 142-143 °C(lit.); 142-143°C; 142-143°C
• Flash Point: 123.8 °F; 51 °C; 51°C; 51°C(123°F)
• Density: 0.937 g/mL at 25 °C(lit.); 0.938
• Refractive Index: 1.453; 1.4530; n20/D 1.453(lit.); n20/D 1.454
• Hydrophobicity(logP): 0.365

Safety Information

• Storage Warning: Flammable/Irritant
• 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: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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: ≥97.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: CH3C≡CCH2OH

DETAILS

MP Biomedicals - 05209612

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244341

Application
Synthesis of macrocyclic ethers via metathesis reactions of cyclohexanes and cyclohexenes with allylic and propargylic side chains.1
Packaging
5, 25 g in glass bottle