4-tert-Butylcalix[4]arene
Basic information
- CAS
60705-62-6- 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)C2- InChIKey
NVKLTRSBZLYZHK-UHFFFAOYSA-N- Molecular formula
- C44H56O4
- Average molar mass
- 648.9 g/mol
- Monoisotopic mass
- 648.41786026
Overview
See other relationships...
Names & identifiers
- Preferred name
- 4-tert-Butylcalix[4]arene
- IUPAC
- 5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
- English name
- 4-tert-Butylcalix[4]arene
- Molecular formula
- C44H56O4
- Molecular weight
- 648.91
Names & synonyms
4-tert-Butylcalix[4]arene4-tert-Butylcalix(4)arene5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol5,11,17,23-tetratert-butylpentacyclo(19.3.1.13,7.19,13.115,19)octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolRefChem:526866612-010-860705-62-6157432-87-65,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-areneMFCD000662804-t-butylcalix[4]areneTBC4@130Degrees
Show more names
P-TERT-BUTYLCALIX[4]ARENESKL132AKOS 43Calyxi-4- arene4-tert-Butylcalix[4]t-butyl calix[4]areneLABOTEST-BB LT00453198tert-butylcalix[4]arene4-t-Butylcalix4arene,95%
NSC344251Tetra-tert-butyl(tetrahydroxy)calix[4]arene5,11,17,23-Tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene stereoisomerAKOS0002783295,11,17,23-Tetratert-butylpentacyclo(19.3.1.1(3,7).1(9,13).1(15,19))octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol5,11,17,23-Tetratert-butylpentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(2121702-02-15,11,17,23-tetra-tert-butylpentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
Database identifiers
- CAS
60705-62-6- PubChem CID
- 335377
- DTXSID
DTXSID70209528- ChEMBL
CHEMBL4638477- EC Number
- 612-010-8
- Nikkaji
- J338.071H
Properties
Computed structural properties
- XLogP
- 13
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 840
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C(lit.)
- Boiling point
- 636.8 °C · 636.8°C (rough estimate)
- Density
- 0.9543 · 0.9543 (rough estimate)
- refractive index
- 1.64 · 1.6400 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 9.53 · 9.53±0.20(Predicted)
- form
- Crystalline Powder or Flakes
- color
- White to light beige
- Water Solubility
- Soluble in chloroform, benzene, toluene. Insoluble in water.
- BRN
- 2033965 · 2033965
- InChIKey
- NVKLTRSBZLYZHK-UHFFFAOYSA-N
- SMILES
- C12=C(O)C(=CC(C(C)(C)C)=C1)CC1=C(O)C(=CC(C(C)(C)C)=C1)CC1=C(O)C(=CC(C(C)(C)C)=C1)CC1=C(O)C(=CC(C(C)(C)C)=C1)C2
- CAS DataBase Reference
- 60705 · 60705-62-6(CAS DataBase Reference)
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29072990 · 29072990
- Storage Class
- 11 · 11 - Combustible Solids
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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29072990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is used as a starting material for further derivatization, including halogenation, acylation, and diazo coupling.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…