2-hydroxy-3-[(1-{4-[2-(4-{2-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]propoxy}phenyl)propan-2-yl]phenoxy}propan-2-yl)oxy]propyl prop-2-enoate

• ChemBase ID: 138125
• Molecular Formular: C33H44O10
• Molecular Mass: 600.69646
• Monoisotopic Mass: 600.29344761
• SMILES: CC(COc1ccc(cc1)C(C)(C)c1ccc(cc1)OCC(C)OCC(COC(=O)C=C)O)OCC(COC(=O)C=C)O
• Canonical SMILES: C=CC(=O)OCC(COC(COc1ccc(cc1)C(c1ccc(cc1)OCC(OCC(COC(=O)C=C)O)C)(C)C)C)O
• InChI: InChI=1S/C33H44O10/c1-7-31(36)42-21-27(34)19-38-23(3)17-40-29-13-9-25(10-14-29)33(5,6)26-11-15-30(16-12-26)41-18-24(4)39-20-28(35)22-43-32(37)8-2/h7-16,23-24,27-28,34-35H,1-2,17-22H2,3-6H3
• InChIKey: DQLWOYOSOVIAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[(1-{4-[2-(4-{2-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]propoxy}phenyl)propan-2-yl]phenoxy}propan-2-yl)oxy]propyl prop-2-enoate
• IUPAC Traditional name: 2-hydroxy-3-[(1-{4-[2-(4-{2-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]propoxy}phenyl)propan-2-yl]phenoxy}propan-2-yl)oxy]propyl prop-2-enoate
• Synonyms: Bisphenol A propoxylate glycerolate diacrylate; 双酚 A 丙氧杂酸丙三醇双丙烯酸酯

Database IDs

• CAS Number: 105650-05-3
• MDL Number: MFCD01322907
• PubChem SID: 162232383; 24871174
• PubChem CID: 4163538

CALCULATED PROPERTIES

• Acid pKa: 13.353458
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.296592
• LogD (pH = 7.4): 5.2965918
• Log P: 5.296592
• Molar Refractivity: 171.2723 cm^3
• Polarizability: 63.57007 Å^3
• Polar Surface Area: 129.98 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.476(lit.)

Safety Information

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

Product Information

• Grade: technical grade
• Compostion: glycerol/phenol, 1; PO/phenol, 1
• Contains: 1,000 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: [H2C=CHCO2CH2CH(OH)CH2OCH(CH3)CH2OC6H4-4-]2C(CH3)2