3-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol

• ChemBase ID: 156861
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: CC(C)(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC(CO)O
• Canonical SMILES: OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O
• InChI: InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3
• InChIKey: NBLIPZBCGXIEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
• Synonyms: BADGE-H2O; 2-[4-(2,3-Dihydroxypropyloxy)phenyl]-2-[4-(glycidyloxy)phenyl]propane; Bisphenol A (2,3-dihydroxypropyl) glycidyl ether; 2-[4-(2,3-二羟基丙氧基)苯基]-2-[4-(氧化缩水甘油)苯基]丙烷; 双酚 A (2,3-二羟基丙基)缩水甘油醚

Database IDs

• CAS Number: 76002-91-0
• EC Number: 278-357-9
• MDL Number: MFCD03453592
• Beilstein Number: 8276468
• PubChem SID: 24886551; 162250998
• PubChem CID: 150694

CALCULATED PROPERTIES

• Acid pKa: 13.624308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8575933
• LogD (pH = 7.4): 2.8575928
• Log P: 2.8575933
• Molar Refractivity: 109.2392 cm^3
• Polarizability: 38.969933 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 28-37/39
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C21H26O5

DETAILS

Sigma Aldrich - 73417

Other Notes
Standard for determination of toxic BADGE and derivatives in canned food1,2