dodeca-3,9-diyne

• ChemBase ID: 145006
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CCC#CCCCCC#CCC
• Canonical SMILES: CCC#CCCCCC#CCC
• InChI: InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4,9-12H2,1-2H3
• InChIKey: SLQXYOMUNKJHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodeca-3,9-diyne
• IUPAC Traditional name: dodeca-3,9-diyne
• Synonyms: 3,9-Dodecadiyne; 3,9-十二烷二炔

Database IDs

• CAS Number: 61827-89-2
• MDL Number: MFCD00041637
• Beilstein Number: 1698817
• PubChem SID: 24879118; 162239216
• PubChem CID: 143841

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.967963
• LogD (pH = 7.4): 4.967963
• Log P: 4.967963
• Molar Refractivity: 55.737 cm^3
• Polarizability: 20.689945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-58 °C/0.5 mmHg(lit.); 55-58°C/0.5mm
• Density: 0.809 g/mL at 25 °C(lit.); 0.830
• Refractive Index: 1.4645; n20/D 1.465(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3CH2C≡C(CH2)4C≡CCH2CH3

DETAILS

Sigma Aldrich - 550477

Packaging
5, 25 g in glass bottle