oct-3-yne

• ChemBase ID: 107486
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: CCCCC#CCC
• Canonical SMILES: CCCCC#CCC
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3
• InChIKey: UDEISTCPVNLKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-3-yne
• IUPAC Traditional name: 3-octyne
• Synonyms: 3-OCTYNE; n-Butyl ethyl acetylene; 3-Octyne; 3-辛炔

Database IDs

• CAS Number: 15232-76-5
• EC Number: 239-280-6
• MDL Number: MFCD00027276
• PubChem SID: 162094067
• PubChem CID: 84849

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.604982
• LogD (pH = 7.4): 3.604982
• Log P: 3.604982
• Molar Refractivity: 37.9716 cm^3
• Polarizability: 14.411801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -104°C
• Boiling Point: 133°C
• Flash Point: 24°C(75°F)
• Density: 0.753

Safety Information

• European Hazard Symbols: X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-65
• Safety Statements: 16-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H304-H226
• GHS Precautionary statements: P210-P301+P330+P331-P315

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203937

MP Biomedicals Rare Chemical collection