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

• ChemBase ID: 137447
• Molecular Formular: C20H26O6
• Molecular Mass: 362.41684
• Monoisotopic Mass: 362.17293855
• SMILES: CC(C)(c1ccc(cc1)O)c1ccc(cc1)O.C=CC(=O)O.C(CO)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C.C=CC(=O)O.OCCO
• InChI: InChI=1S/C15H16O2.C3H4O2.C2H6O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-2-3(4)5;3-1-2-4/h3-10,16-17H,1-2H3;2H,1H2,(H,4,5);3-4H,1-2H2
• InChIKey: HGARWRTUWINPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; ethane-1,2-diol; prop-2-enoic acid
• IUPAC Traditional name: acrylic acid; diano; ethylene glycol
• Synonyms: Bisphenol A ethoxylate dimethacrylate; 乙氧化双酚 A 甲基丙烯酸双酯

Database IDs

• CAS Number: 41637-38-1
• MDL Number: MFCD03703564
• PubChem SID: 162231709; 24865787; 24869017
• PubChem CID: 16212661

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493; n20/D 1.532

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Compostion: EO/phenol, 15; EO/phenol, 2
• Contains: 200 ppm MEHQ as inhibitor; 200 ppm monomethyl ether hydroquinone as inhibitor; 500 ppm monomethyl ether hydroquinone as inhibitor
• Mol. Weight: average Mn ~1,700; average Mn ~540
• Linear Formula: [H2C=C(CH3)CO2(CH2CH2O)nC6H4-4-]2C(CH3)2

DETAILS

Sigma Aldrich - 455059

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