11,25-di-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene

• ChemBase ID: 302396
• Molecular Formular: C28H40O6
• Molecular Mass: 472.6136
• Monoisotopic Mass: 472.282489
• SMILES: CC(C)(C)c1cc2OCCOCCOc3c(ccc(C(C)(C)C)c3)OCCOCCOc2cc1
• Canonical SMILES: CC(c1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)ccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C28H40O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h7-10,19-20H,11-18H2,1-6H3
• InChIKey: CVQLBTRJDFZYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,25-di-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(26),9,11,13,22,24-hexaene
• IUPAC Traditional name: 11,25-di-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(26),9,11,13,22,24-hexaene
• Synonyms: 4',4''(5'')-Di-tert-butyldibenzo-18-crown-6, mixed isomers; 4',4''(5'')-双-叔丁基二苯并-18-冠-6, 异构体混合物

Database IDs

• CAS Number: 29471-17-8
• MDL Number: MFCD00068541

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9689183
• LogD (pH = 7.4): 5.9689183
• Log P: 5.9689183
• Molar Refractivity: 133.4496 cm^3
• Polarizability: 52.59143 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 110°C

Safety Information

• RTECS: HP5386500
• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%