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

• ChemBase ID: 138186
• Molecular Formular: C17H22O4
• Molecular Mass: 290.35418
• Monoisotopic Mass: 290.15180918
• SMILES: CC(C)(c1ccc(cc1)O)c1ccc(cc1)O.C(CO)O
• Canonical SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)O)C.OCCO
• InChI: InChI=1S/C15H16O2.C2H6O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;3-1-2-4/h3-10,16-17H,1-2H3;3-4H,1-2H2
• InChIKey: PFZPRMFEGRUXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; ethane-1,2-diol
• IUPAC Traditional name: diano; ethylene glycol
• Synonyms: Bisphenol A ethoxylate; Bisphenol A ethoxylate sulfate ammonium salt solution; 双酚 A 聚氧乙烯醚; 双酚 A 乙氧酸硫酸酯 铵盐 溶液

Database IDs

• CAS Number: 32492-61-8
• MDL Number: MFCD02173902; MFCD03839163
• PubChem SID: 24865911; 162232444
• PubChem CID: 16212671

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 205 °C; 235 °F; 401 °F
• Density: 1.115 g/mL at 25 °C; 1.12 g/mL at 25 °C; 1.14 g/mL at 25 °C
• Refractive Index: n20/D 1.431; n20/D 1.495; n20/D 1.542

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36; 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 60 wt. % in H2O
• Compostion: EO/phenol, 15; EO/phenol, 3
• Mol. Weight: average Mn ~1,500; average Mn ~492
• Linear Formula: (CH3)2C[C6H4(OCH2CH2)nOH]2; (CH3)2C[C6H4(OCH2CH2)nOSO3NH4]2

DETAILS

Sigma Aldrich - 416525

Packaging
1 L in poly bottle