pent-2-yne

• ChemBase ID: 89890
• Molecular Formular: C5H8
• Molecular Mass: 68.11702
• Monoisotopic Mass: 68.06260026
• SMILES: CCC#CC
• Canonical SMILES: CCC#CC
• InChI: InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3
• InChIKey: NKTDTMONXHODTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-2-yne
• IUPAC Traditional name: 2-pentyne
• Synonyms: Ethylmethylacetylene; 1-Ethyl-2-methylacetylene; 2-Pentyne; 2-Pentyne; Ethyl methyl acetylene; 2-戊炔

Database IDs

• CAS Number: 627-21-4
• EC Number: 210-989-2
• MDL Number: MFCD00009380
• Beilstein Number: 1696938
• PubChem SID: 162076745; 24856433
• PubChem CID: 12310
• Chemspider ID: 11807
• Wikipedia Title: 2-Pentyne

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.271276
• LogD (pH = 7.4): 2.271276
• Log P: 2.271276
• Molar Refractivity: 24.1686 cm^3
• Polarizability: 8.870779 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -109 °C; -109 °C(lit.); -109°C; -109°C
• Boiling Point: 55-56°C; 56 to 57 °C; 56-57 °C(lit.); 56-57°C
• Flash Point: -20°C(-4°F); -23.8 °F; -31 °C
• Density: 0.71 g/mL; 0.71 g/mL at 25 °C(lit.); 0.710
• Refractive Index: 1.4030; n20/D 1.404(lit.)
• Vapor Pressure: 393 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-36/37/38-65
• Safety Statements: 16-26-36/37/39; 9-16-26-29-33-37-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Flammable Liquid
• GHS Hazard statements: H225-H304-H315-H319-H335; H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P210-P280G-P301+P310-P305+P351+P338-P315-P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: 98%; 98+%
• Linear Formula: CH3C≡CCH2CH3

DETAILS

MP Biomedicals - 05216508

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 271357

Packaging
5 g in ampule

REFERENCES

• 2-Alkynes are metallated almost exclusively at the terminal position by t-BuLi in ether, in the presence of TMEDA. Subsequent reaction, e.g. with TMS chloride, gives propargylic silanes: Synthesis, 111 (1984).