2-(prop-2-yn-1-yloxy)oxane

• ChemBase ID: 146312
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C#CCOC1CCCCO1
• Canonical SMILES: C#CCOC1CCCCO1
• InChI: InChI=1S/C8H12O2/c1-2-6-9-8-5-3-4-7-10-8/h1,8H,3-7H2
• InChIKey: HQAXHIGPGBPPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)oxane
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)oxane
• Synonyms: Tetrahydro-2-(2-propynyloxy)-2H-pyran; 2-(Prop-2-yn-1-yloxy)tetrahydro-2H-pyran; 2-(prop-2-ynyloxy)tetrahydro-2H-pyran; 四氢-2-(2-丙炔基氧基)-2H-吡喃

Database IDs

• CAS Number: 6089/4/9; 6089-04-9
• EC Number: 228-027-5
• MDL Number: MFCD00006604
• PubChem SID: 162240510; 24858107
• PubChem CID: 98609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2531997
• LogD (pH = 7.4): 1.2531997
• Log P: 1.2531997
• Molar Refractivity: 38.6262 cm^3
• Polarizability: 15.028547 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-65 °C/9 mmHg(lit.)
• Flash Point: 139 °F; 59 °C
• Density: 0.997 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Safety Statements: 26-27-28.1-36/37/39
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H12O2

DETAILS

Sigma Aldrich - 300810

Packaging
25, 100 g in glass bottle
Application
The anion formed by metalation at the acetylenic carbon reacts with a variety of electrophiles.1