2-[(benzoyloxy)methyl]-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate

• ChemBase ID: 138360
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)c1ccccc1
• Canonical SMILES: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)c1ccccc1)CC
• InChI: InChI=1S/C19H22O6/c1-4-16(20)23-12-19(6-3,13-24-17(21)5-2)14-25-18(22)15-10-8-7-9-11-15/h4-5,7-11H,1-2,6,12-14H2,3H3
• InChIKey: FNYSXXARASJZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzoyloxy)methyl]-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate
• IUPAC Traditional name: 2-[(benzoyloxy)methyl]-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate
• Synonyms: Trimethylolpropane benzoate diacrylate; 三羟甲基丙烷苯甲酸二丙烯酸酯

Database IDs

• CAS Number: 79720-88-0
• MDL Number: MFCD01321318
• PubChem SID: 24871157; 162232616
• PubChem CID: 4419974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.343557
• LogD (pH = 7.4): 4.343557
• Log P: 4.343557
• Molar Refractivity: 91.9744 cm^3
• Polarizability: 36.076347 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.126 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Contains: 1,000 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: (H2C=CHCO2CH2)2C(C2H5)CH2O2CC6H5

DETAILS

Sigma Aldrich - 475661

Packaging
500 mL in glass bottle