but-1-yne

• ChemBase ID: 127334
• Molecular Formular: C4H6
• Molecular Mass: 54.09044
• Monoisotopic Mass: 54.04695019
• SMILES: C#CCC
• Canonical SMILES: CCC#C
• InChI: InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
• InChIKey: KDKYADYSIPSCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-1-yne
• IUPAC Traditional name: 1-butyne
• Synonyms: 1-butyne; Ethylacetylene; Ethylacetylene; 1-Butyne; 乙基乙炔; 1-丁炔

Database IDs

• CAS Number: 107-00-6
• MDL Number: MFCD00039944
• PubChem SID: 162221655; 24882578
• PubChem CID: 7846
• CHEBI ID: 48087
• Chemspider ID: 7558
• Wikipedia Title: Ethylacetylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4348458
• LogD (pH = 7.4): 1.4348458
• Log P: 1.4348458
• Molar Refractivity: 18.6678 cm^3
• Polarizability: 7.0238085 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -125.7 °C
• Boiling Point: 8.08 °C
• Density: 0.6783 g cm^-3

Safety Information

• RTECS: 203-451-3
• European Hazard Symbols: Highly flammable (F+)
• UN Number: 2452
• German water hazard class: 3
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280
• GHS Precautionary statements: P210-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2452 2.1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Linear Formula: CH3CH2C≡CH

DETAILS

Sigma Aldrich - 633755

Packaging
100 g in Sure-Pac™