dodec-1-yne

• ChemBase ID: 89894
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: CCCCCCCCCCC#C
• Canonical SMILES: CCCCCCCCCCC#C
• InChI: InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3
• InChIKey: ZVDBUOGYYYNMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodec-1-yne
• IUPAC Traditional name: 1-dodecyne
• Synonyms: 1-Dodecyne; 1-Dodecyne; 1-十二炔

Database IDs

• CAS Number: 765-03-7
• EC Number: 212-134-9
• MDL Number: MFCD00008960
• Beilstein Number: 1741320
• PubChem SID: 162076749; 24854673
• PubChem CID: 69821

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.991395
• LogD (pH = 7.4): 4.991395
• Log P: 4.991395
• Molar Refractivity: 55.4758 cm^3
• Polarizability: 21.799913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.); -19°C; -19°C
• Boiling Point: 214-216°C; 215 °C(lit.); 215°C
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 0.778 g/mL at 25 °C(lit.); 0.779
• Refractive Index: 1.4340; n20/D 1.434(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H227; H318-H413
• GHS Precautionary statements: P280-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%; 98%
• Linear Formula: CH3(CH2)9C≡CH

DETAILS

MP Biomedicals - 05211732

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244406

Packaging
5, 25 g in glass bottle