2-(pent-4-yn-1-yloxy)oxane

• ChemBase ID: 151946
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C#CCCCOC1CCCCO1
• Canonical SMILES: C#CCCCOC1CCCCO1
• InChI: InChI=1S/C10H16O2/c1-2-3-5-8-11-10-7-4-6-9-12-10/h1,10H,3-9H2
• InChIKey: TZRUKFFDSQQSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pent-4-yn-1-yloxy)oxane
• IUPAC Traditional name: 2-(pent-4-yn-1-yloxy)oxane
• Synonyms: 2-(4-Pentynyloxy)tetrahydro-2H-pyran; 2-(4-戊炔氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 62992-46-5
• MDL Number: MFCD00792655
• PubChem SID: 24880119; 162246092
• PubChem CID: 357816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9864296
• LogD (pH = 7.4): 1.9864296
• Log P: 1.9864296
• Molar Refractivity: 47.9822 cm^3
• Polarizability: 18.705677 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.)
• Boiling Point: 40-45 °C/0.03 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.968 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4570(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C5H9OOCH2CH2CH2C≡CH

DETAILS

Sigma Aldrich - 563668

Packaging
5 g in glass bottle