11,25-di-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane

• ChemBase ID: 152040
• Molecular Formular: C28H52O6
• Molecular Mass: 484.70888
• Monoisotopic Mass: 484.37638938
• SMILES: CC(C)(C)C1CCC2C(C1)OCCOCCOC1CC(CCC1OCCOCCO2)C(C)(C)C
• Canonical SMILES: CC(C1CCC2C(C1)OCCOCCOC1C(OCCOCCO2)CCC(C1)C(C)(C)C)(C)C
• InChI: InChI=1S/C28H52O6/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/h21-26H,7-20H2,1-6H3
• InChIKey: SHJRQDXUSZYABF-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]hexacosane
• IUPAC Traditional name: 11,25-di-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosane
• Synonyms: 4′,4″(5″)-Di-tert-butyldicyclohexano-18-crown-6; 4′,4″(5″)-二叔丁基二环己烷-18-冠-6

Database IDs

• CAS Number: 223719-29-7
• MDL Number: MFCD00068562
• Beilstein Number: 3626927
• PubChem SID: 24861445; 162246186
• PubChem CID: 4096811

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.184393
• LogD (pH = 7.4): 5.184393
• Log P: 5.184393
• Molar Refractivity: 134.7744 cm^3
• Polarizability: 54.27 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 190-195 °C/0.05 mmHg(lit.)
• Refractive Index: n20/D 1.485

Safety Information

• RTECS: HP5385300
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥90.0% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C28H52O6

DETAILS

Sigma Aldrich - 34683

Other Notes
Lipophilic crown ether; selective extraction of strontium1
Packaging
5 g in glass bottle