2-hydroxy-3-{4-[2-(4-{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propoxy}phenyl)propan-2-yl]phenoxy}propyl 2-methylprop-2-enoate

• ChemBase ID: 146572
• Molecular Formular: C29H36O8
• Molecular Mass: 512.59134
• Monoisotopic Mass: 512.24101811
• SMILES: CC(=C)C(=O)OCC(COc1ccc(cc1)C(C)(C)c1ccc(cc1)OCC(COC(=O)C(=C)C)O)O
• Canonical SMILES: OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C
• InChI: InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3
• InChIKey: AMFGWXWBFGVCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-{4-[2-(4-{2-hydroxy-3-[(2-methylprop-2-enoyl)oxy]propoxy}phenyl)propan-2-yl]phenoxy}propyl 2-methylprop-2-enoate
• IUPAC Traditional name: delton
• Synonyms: Bisphenol A glycerolate dimethacrylate; 双酚 A 丙三醇双甲基丙烯酸酯

Database IDs

• CAS Number: 1565-94-2
• MDL Number: MFCD00191825
• PubChem SID: 162240766; 24872895
• PubChem CID: 15284

CALCULATED PROPERTIES

• Acid pKa: 13.335184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.348494
• LogD (pH = 7.4): 5.3484936
• Log P: 5.348494
• Molar Refractivity: 149.0619 cm^3
• Polarizability: 54.79941 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.161 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.552(lit.)

Safety Information

• RTECS: UD3438000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Compostion: glycerol/phenol, 1
• Linear Formula: [H2C=C(CH3)CO2CH2CH(OH)CH2OC6H4-4-]2C(CH3)2

DETAILS

Sigma Aldrich - 494356

Packaging
100 mL in poly bottle
Protocols & Applications
The Progress in Development of Dental Restorative Materials