prop-2-yn-1-yl 2-methylprop-2-enoate

• ChemBase ID: 302248
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: CC(=C)C(=O)OCC#C
• Canonical SMILES: CC(=C)C(=O)OCC#C
• InChI: InChI=1S/C7H8O2/c1-4-5-9-7(8)6(2)3/h1H,2,5H2,3H3
• InChIKey: PZAWASVJOPLHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl 2-methylprop-2-enoate
• IUPAC Traditional name: prop-2-yn-1-yl 2-methylprop-2-enoate
• Synonyms: Methacrylic acid propargyl ester; 2-Propyn-1-yl 2-methylpropenoate; Propargyl methacrylate; 甲基丙烯酸炔丙基酯

Database IDs

• CAS Number: 13861-22-8
• EC Number: 237-599-5
• MDL Number: MFCD00048123
• Beilstein Number: 906850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5358082
• LogD (pH = 7.4): 1.5358082
• Log P: 1.5358082
• Molar Refractivity: 33.9978 cm^3
• Polarizability: 13.053635 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-151°C
• Flash Point: 48°C(118°F)
• Density: 0.986
• Refractive Index: 1.4500

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-28
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P305+P351+P338-P302+P352

Product Information

• Purity: 98%, stab. with 250ppm 4-methoxyphenol