3-(benzoyloxy)-2,2-dimethylpropyl prop-2-enoate

• ChemBase ID: 138443
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: CC(C)(COC(=O)C=C)COC(=O)c1ccccc1
• Canonical SMILES: C=CC(=O)OCC(COC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C15H18O4/c1-4-13(16)18-10-15(2,3)11-19-14(17)12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
• InChIKey: MXBCLXAAEYWALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)-2,2-dimethylpropyl prop-2-enoate
• IUPAC Traditional name: 3-(benzoyloxy)-2,2-dimethylpropyl prop-2-enoate
• Synonyms: Neopentyl glycol acrylate benzoate; 新戊二醇丙烯酸苯甲酸酯

Database IDs

• CAS Number: 66671-22-5
• MDL Number: MFCD01321317
• PubChem SID: 162232699
• PubChem CID: 105376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7490075
• LogD (pH = 7.4): 3.7490075
• Log P: 3.7490075
• Molar Refractivity: 71.7995 cm^3
• Polarizability: 28.165096 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 230 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Contains: 200 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2CH2C(CH3)2CH2O2CC6H5