2-[(prop-2-yn-1-yloxy)methyl]oxirane

• ChemBase ID: 83348
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O1C(C1)COCC#C
• Canonical SMILES: C#CCOCC1CO1
• InChI: InChI=1S/C6H8O2/c1-2-3-7-4-6-5-8-6/h1,6H,3-5H2
• InChIKey: SYFZCLMMUNCHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-yn-1-yloxy)methyl]oxirane
• IUPAC Traditional name: 2-[(prop-2-yn-1-yloxy)methyl]oxirane
• Synonyms: 2,3-Epoxypropyl propargyl ether; Glycidyl propargyl ether; 2-[(prop-2-ynyloxy)methyl]oxirane; 2,3-环氧丙基炔丙基醚; 缩水甘油基炔丙基醚

Database IDs

• CAS Number: 18180-30-8
• MDL Number: MFCD00099300
• Beilstein Number: 1098793
• PubChem SID: 24873332; 162070466
• PubChem CID: 281888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1938991
• LogD (pH = 7.4): 0.1938991
• Log P: 0.1938991
• Molar Refractivity: 29.3374 cm^3
• Polarizability: 11.360461 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C
• Density: 1.040 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.448

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20-43
• Safety Statements: 53-24/25
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H332-H334-H350
• GHS Precautionary statements: P201-P261-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C6H8O2

DETAILS

Sigma Aldrich - 50062

Packaging
10 mL in glass bottle