2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

• ChemBase ID: 75102
• Molecular Formular: C24H32O8
• Molecular Mass: 448.50608
• Monoisotopic Mass: 448.20971798
• SMILES: O1CCOCCOc2c(cccc2)OCCOCCOCCOc2c(cccc2)OCC1
• Canonical SMILES: C1COCCOc2ccccc2OCCOCCOCCOc2c(OCCO1)cccc2
• InChI: InChI=1S/C24H32O8/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h1-8H,9-20H2
• InChIKey: UNTITLLXXOKDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^1^2,^1^7]dotriaconta-1(32),12,14,16,28,30-hexaene; 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^{12,17}]dotriaconta-1(28),12(17),13,15,29,31-hexaene; 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^1^2,^1^7]dotriaconta-1(28),12(17),13,15,29,31-hexaene
• IUPAC Traditional name: 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^1^2,^1^7]dotriaconta-1(32),12,14,16,28,30-hexaene; 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^{12,17}]dotriaconta-1(28),12(17),13,15,29,31-hexaene; 2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.0^1^2,^1^7]dotriaconta-1(28),12(17),13,15,29,31-hexaene
• Synonyms: 6,7,9,10,12,13,20,21,23,24,26,27-Dodecahydrodibenz[b,n]-1,4,7,10,13,16,19,22-octaoxacyclotetracosane; 2,3,14,15-Dibenzo-1,4,7,10,13,16,19,22-octaoxacyclotetracosa-2,14-diene; Dibenzo-24-crown-8; Dibenzo-24-crown-8-ether; 6,7,9,10,12,13,20,21,23,24,26,27-dodecahydrodibenzo[b,n][1,4,7,10,13,16,19,22]octaoxacyclotetracosine; 2,3,14,15-二苯并-1,4,7,10,13,16,19,22-八氧环二十四-2,14-二烯; 二苯并-24-冠醚-8

Database IDs

• CAS Number: 14174-09-5
• EC Number: 238-027-7
• MDL Number: MFCD00005101
• Beilstein Number: 1693744
• PubChem SID: 24855301; 162040020
• PubChem CID: 84238

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.7848547
• LogD (pH = 7.4): 2.7848547
• Log P: 2.7848547
• Molar Refractivity: 118.2048 cm^3
• Polarizability: 46.809666 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105 °C(lit.); 103-107 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (UV); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C24H32O8

DETAILS

Sigma Aldrich - 253197

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 33539

Other Notes
Macrocyclic complexing agent for cations1