pent-1-yne

• ChemBase ID: 89881
• Molecular Formular: C5H8
• Molecular Mass: 68.11702
• Monoisotopic Mass: 68.06260026
• SMILES: CCCC#C
• Canonical SMILES: CCCC#C
• InChI: InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
• InChIKey: IBXNCJKFFQIKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-yne
• IUPAC Traditional name: 1-pentyne
• Synonyms: 1-Pentyne; Propylacetylene; 1-Pentyne; 1-戊炔

Database IDs

• CAS Number: 627-19-0
• EC Number: 210-987-1
• MDL Number: MFCD00009469
• Beilstein Number: 1697133
• PubChem SID: 24855537; 162076736; 24887111
• PubChem CID: 12309
• CHEMBL: 16262
• Chemspider ID: 11806
• Wikipedia Title: 1-Pentyne

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8794144
• LogD (pH = 7.4): 1.8794144
• Log P: 1.8794144
• Molar Refractivity: 23.2688 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

• Solubility: Insoluble in water
• Apperance: Clear, colorless liquid
• Melting Point: -106 to -105 °C; -106 to -105°C; -106°C; -106--105 °C(lit.)
• Boiling Point: 39-41°C; 39-41°C; 40 °C(lit.); 40.2 °C
• Flash Point: -20 °C; -20°C; -20°C(-4°F); -4 °F
• Density: 0.691; 0.691 g/mL; 0.691 g/mL at 25 °C(lit.); 0.692
• Refractive Index: 1.3860; n20/D 1.385; n20/D 1.385(lit.)
• Vapor Pressure: 6.8 psi ( 20 °C)

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38-65
• Safety Statements: 16-26-36-62; 9-16-26-29-33-37-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Flammable Liquid
• GHS Hazard statements: H225-H304-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338-P331; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC); 99%
• Grade: purum
• Linear Formula: CH3CH2CH2C≡CH

DETAILS

Sigma Aldrich - 256560

Packaging
5, 25 g in ampule