prop-2-en-1-yl prop-2-enoate

• ChemBase ID: 302177
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C=CCOC(=O)C=C
• Canonical SMILES: C=CCOC(=O)C=C
• InChI: InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2
• InChIKey: QTECDUFMBMSHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl prop-2-enoate
• IUPAC Traditional name: prop-2-en-1-yl prop-2-enoate
• Synonyms: Acrylic acid allyl ester; Allyl acrylate; 丙烯酸烯丙酯

Database IDs

• CAS Number: 999-55-3
• EC Number: 213-662-2
• MDL Number: MFCD00014949
• Beilstein Number: 1743576

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.6434245
• LogD (pH = 7.4): 1.6434245
• Log P: 1.6434245
• Molar Refractivity: 31.2232 cm^3
• Polarizability: 12.063753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 46-47°C/40mm
• Flash Point: 32°C(89°F)
• Density: 0.935
• Refractive Index: 1.4360

Safety Information

• RTECS: UD3675000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2929
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 10-22-23/24-36/37/38
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H310-H330-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A

Product Information

• Purity: 95%, stab. with 4-methoxyphenol; tech. 90%, stab. with ca 100ppm 4-methoxyphenol