hex-3-yn-2-one

• ChemBase ID: 106915
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: CCC#CC(=O)C
• Canonical SMILES: CCC#CC(=O)C
• InChI: InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3
• InChIKey: LTAPKZGQTMVYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-yn-2-one
• IUPAC Traditional name: hex-3-yn-2-one
• Synonyms: 3-HEXYN-2-ONE; 3-Hexyn-2-one; 3-己炔-2-酮

Database IDs

• CAS Number: 1679-36-3
• MDL Number: MFCD00041627
• Beilstein Number: 1699613
• PubChem SID: 162087244
• PubChem CID: 137151

CALCULATED PROPERTIES

• Acid pKa: 19.474339
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.792594
• LogD (pH = 7.4): 1.792594
• Log P: 1.792594
• Molar Refractivity: 29.4369 cm^3
• Polarizability: 10.754383 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68°C/50mm
• Flash Point: 39°C(102°F)
• Density: 0.880
• Refractive Index: 1.4410

Safety Information

• European Hazard Symbols: X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/22-37/38-41
• Safety Statements: 9-26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Hazard statements: H331-H302-H315-H335-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05201878

MP Biomedicals Rare Chemical collection