4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; ethane-1,2-diol; propane-1,3-diol

• ChemBase ID: 138535
• Molecular Formular: C20H30O6
• Molecular Mass: 366.4486
• Monoisotopic Mass: 366.20423868
• SMILES: CC(C)(c1ccc(cc1)O)c1ccc(cc1)O.C(CO)CO.C(CO)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C.OCCCO.OCCO
• InChI: InChI=1S/C15H16O2.C3H8O2.C2H6O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-2-1-3-5;3-1-2-4/h3-10,16-17H,1-2H3;4-5H,1-3H2;3-4H,1-2H2
• InChIKey: VCWXQFDVLRLBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; ethane-1,2-diol; propane-1,3-diol
• IUPAC Traditional name: diano; ethylene glycol; propanediol
• Synonyms: Bisphenol A propoxylate/ethoxylate; 双酚 A 聚氧乙烯-聚氧丙烯醚

Database IDs

• CAS Number: 62611-29-4
• MDL Number: MFCD03793135
• PubChem SID: 162232790
• PubChem CID: 24208743

CALCULATED PROPERTIES

• Acid pKa: 9.779356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.044953
• LogD (pH = 7.4): 4.0431747
• Log P: 4.0449753
• Molar Refractivity: 79.2751 cm^3
• Polarizability: 26.588566 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.075 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

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

Product Information

• Compostion: EO/phenol, 1; PO/phenol, 2
• Mol. Weight: average Mn ~548