pentadec-1-yne

• ChemBase ID: 152099
• Molecular Formular: C15H28
• Molecular Mass: 208.38282
• Monoisotopic Mass: 208.2191009
• SMILES: CCCCCCCCCCCCCC#C
• Canonical SMILES: CCCCCCCCCCCCCC#C
• InChI: InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3
• InChIKey: DONJGKADZJEXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadec-1-yne
• IUPAC Traditional name: 1-pentadecyne
• Synonyms: 1-Pentadecyne; 1-十五炔

Database IDs

• CAS Number: 765-13-9
• EC Number: 212-140-1
• MDL Number: MFCD00015081
• Beilstein Number: 1751009
• PubChem SID: 24887018; 162246244
• PubChem CID: 69825

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.325101
• LogD (pH = 7.4): 6.325101
• Log P: 6.325101
• Molar Refractivity: 69.2788 cm^3
• Polarizability: 27.341017 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 10°C
• Boiling Point: 129-131°C/10mm
• Flash Point: >90°C(194°F)
• Density: 0.793; 0.794 g/mL at 20 °C(lit.)
• Refractive Index: 1.4420; n20/D 1.442

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; 98%
• Linear Formula: HC≡C(CH2)12CH3

DETAILS

Sigma Aldrich - 76575

Packaging
5, 25 mL in glass bottle