Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro-
Basic information
- CAS
29471-17-8- Standard SMILES
CC(C)(C)c1ccc2c(c1)OCCOCCOc1ccc(C(C)(C)C)cc1OCCOCCO2- InChIKey
ODEWVZWKIFSVMI-UHFFFAOYSA-N- Molecular formula
- C28H40O6
- Average molar mass
- 472.6 g/mol
- Monoisotopic mass
- 472.28248899
Names & identifiers
- Preferred name
- Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro-
- IUPAC
- 11,24-ditert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
- English name
- 4',4''(5'')-Di-tert-butyldibenzo-18-crown-6
- Molecular formula
- C28H40O6
- Molecular weight
- 472.61
Names & synonyms
DTXSID5067477Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-2,13(or 2,14)-bis(1,1-dimethylethyl)-RefChem:337198DTXCID403800929471-17-8Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro-Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro-2,13-di-tert-butyl-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine88155-39-972629-93-7SCHEMBL14156065AKOS001584970
Show more names
Di-(tert-butylbenzo)-18-crown-6Bis(tert-butylbenzo)-18-crown-64,4'-Di-tert-butyldibenzo-18-crown-614)-bis(1,1-dimethylethyl)-ro-13(or24,4'(5')-DI-T-BUTYLDIBENZO-18-CROWN-6AR,AR'-DI-TERT-BUTYLDIBENZO-18-CROWN-64',4''(5'')-DI-TERT-BUTYLDIBENZO-18-CROWN-64',4pi(5pi)-Di-tert-butyldibenzo-18-crown-6
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 518
Physicochemical properties
- Melting point
- 112 · 112-116 °C
- Boiling point
- 533.38 °C · 533.38°C (rough estimate)
- Density
- 1.0542 · 1.0542 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- form
- powder
- BRN
- 1667522 · 1667522
- 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
- SMILES
- C12OCCOCCOC3=C(C=CC(C(C)(C)C)=C3)OCCOCCOC=1C=CC(C(C)(C)C)=C2
- EPA Substance Registry System
- 1 · Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro- (29471-17-8)
- UNSPSC Code
- 12350000 · 12350000
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HP5386500
- ridadr
- 2811
- hs_code
- 29329990
- risk_code
- 36/37/38-36/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationDibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro-: INACTIVE
Applications
Description4′,4″(5″)-Di-tert-butyldibenzo-18-crown-6 is a hydrophobic crown ether compound. This crown ether is potentially useful in studies of ion transport through non-polar regions and membranes, and has been described in the design of microsensor devices for ammonia determination based upon ammonia-mediated deprotonation of a pH indicator followed by sequestering of ammonium within the 4′,4″(5″)-Di-tert-butyldibenzo-18-crown-6 sphere.
Uses4'',4''''(5'''')-Di-tert-butyldibenzo-18-crown-6 is a hydrophobic crown ether compound..
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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