p-tert-Butylcalix-6-arene
Basic information
- CAS
78092-53-2- Standard SMILES
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2- InChIKey
UOEYZAXKBKAKRO-UHFFFAOYSA-N- Molecular formula
- C66H84O6
- Average molar mass
- 973.4 g/mol
- Monoisotopic mass
- 972.62679039
Overview
5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol is a substituted calixarene. It derives from a hydride of a calix[6]arene.
Names & identifiers
- Preferred name
- p-tert-Butylcalix-6-arene
- IUPAC
- 5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
- English name
- 4-tert-Butylcalix[6]arene
- Molecular formula
- C66H84O6
- Molecular weight
- 973.37
Names & synonyms
4-tert-Butylcalix[6]areneCalx-b 6p-tert-Butylcalix-6-arene4-tert-Butylcalix(6)areneB9OG173DMYNSC-3440295,11,17,23,29,35-Hexakis(1,1-dimethylethyl)heptacyclo(31.3.1.13,7.19,13.115,19.121,25.127,31)dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexolHeptacyclo(31.3.1.13,7.19,13.115,19.121,25.127,31)dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-RefChem:858189676-852-8Heptacyclo31.3.1.13,7.19,13.115,19.121,25.127,31dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-
Show more names
Properties
Computed structural properties
- XLogP
- 19.4
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,330
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C(lit.)
- Boiling point
- 784.26 °C · 784.26°C (rough estimate)
- Density
- 0.9131 · 0.9131 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 9.35 · 9.35±0.20(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- 9.73 mg/L · <9.73mg/L(temperature not stated)
- λmax
- 286 nm · 286nm(CH3CN)(lit.)
- BRN
- 2611918 · 2611918
- InChIKey
- UOEYZAXKBKAKRO-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C
- FDA UNII
- 9 OG173DMY · B9OG173DMY
- UNSPSC Code
- 12352002 · 12352002
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
Danger
H228 (16.7%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-
Heptacyclo31.3.1.13,7.19,13.115,19.121,25.127,31dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Sol. 1 (16.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29072990
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
Chemistry & industry
Applications
UsesStarting material for further derivatization, including halogenation, acylation, and diazo coupling.
Additional notes
DefinitionChEBI: 5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol is a substituted calixarene. It derives from a hydride of a calix[6]arene.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…