hexa-2,4-diyne

• ChemBase ID: 110565
• Molecular Formular: C6H6
• Molecular Mass: 78.11184
• Monoisotopic Mass: 78.04695019
• SMILES: CC#CC#CC
• Canonical SMILES: CC#CC#CC
• InChI: InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3
• InChIKey: PCTCNWZFDASPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexa-2,4-diyne
• IUPAC Traditional name: 2,4-hexadiyne
• Synonyms: Dimethyldiacetylene; 2,4-Hexadiyne; 2,4-HEXADIYNE; 2,4-己二炔

Database IDs

• CAS Number: 2809-69-0
• MDL Number: MFCD00041617
• Beilstein Number: 1731159
• PubChem SID: 162096459
• PubChem CID: 137727

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3005512
• LogD (pH = 7.4): 2.3005512
• Log P: 2.3005512
• Molar Refractivity: 28.131 cm^3
• Polarizability: 9.607803 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C
• Boiling Point: 127-129°C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN1325
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11
• Safety Statements: 33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H228
• GHS Precautionary statements: P210-P241-P280-P240-P370+P378A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05215555

MP Biomedicals Rare Chemical collection