2-({3-[4-(2-{4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl}propan-2-yl)phenoxy]propoxy}methyl)oxirane

• ChemBase ID: 149438
• Molecular Formular: C27H36O6
• Molecular Mass: 456.57114
• Monoisotopic Mass: 456.25118887
• SMILES: CC(C)(c1ccc(cc1)OCCCOCC1CO1)c1ccc(cc1)OCCCOCC1CO1
• Canonical SMILES: CC(c1ccc(cc1)OCCCOCC1OC1)(c1ccc(cc1)OCCCOCC1OC1)C
• InChI: InChI=1S/C27H36O6/c1-27(2,21-5-9-23(10-6-21)30-15-3-13-28-17-25-19-32-25)22-7-11-24(12-8-22)31-16-4-14-29-18-26-20-33-26/h5-12,25-26H,3-4,13-20H2,1-2H3
• InChIKey: MROZYFGXESLRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(2-{4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl}propan-2-yl)phenoxy]propoxy}methyl)oxirane
• IUPAC Traditional name: 2-({3-[4-(2-{4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl}propan-2-yl)phenoxy]propoxy}methyl)oxirane
• Synonyms: Bisphenol A propoxylate diglycidyl ether; 双酚 A 丙氧杂酸二缩水甘油基醚

Database IDs

• CAS Number: 106100-55-4
• MDL Number: MFCD01321618
• PubChem SID: 162243603; 24871164
• PubChem CID: 4078841

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.045265
• LogD (pH = 7.4): 4.045265
• Log P: 4.045265
• Molar Refractivity: 137.5469 cm^3
• Polarizability: 50.128807 Å^3
• Polar Surface Area: 61.98 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Compostion: PO/phenol, 1

DETAILS

Sigma Aldrich - 475750

Packaging
100, 500 mL in poly bottle