deca-1,4-diyne

• ChemBase ID: 302292
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CCCCCC#CCC#C
• Canonical SMILES: CCCCCC#CCC#C
• InChI: InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1H,4-6,8,10H2,2H3
• InChIKey: PITHRTPWTQFONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: deca-1,4-diyne
• IUPAC Traditional name: deca-1,4-diyne
• Synonyms: 1,4-Decadiyne; 1,4-癸二炔

Database IDs

• CAS Number: 929-53-3
• MDL Number: MFCD00041656
• Beilstein Number: 1840518

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6869645
• LogD (pH = 7.4): 3.6869645
• Log P: 3.6869645
• Molar Refractivity: 45.6352 cm^3
• Polarizability: 16.995882 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69°C/5mm
• Density: 0.820

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-38-48/20-62-51/53-65-67
• Safety Statements: 36/37-57
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Hazard statements: H225-H304-H361-H373-H315-H336-H411-H401
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: 50% soln. in hexane