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Hydroxybis[2,4,8,10-Tetrakis(1,1-Dimethylethyl)-6-(Hydroxy-Κo)-12H-Dibenzo[D,G][1,3,2]Dioxaphosphocin 6-Oxidato]Aluminum
CAS: 151841-65-5 | C58H85AlO9P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151841-65-5
Molecular Formula:
C58H85AlO9P2
Molecular Mass:
1015.24 g/mol
Names and Synonyms:
Hydroxybis[2,4,8,10-Tetrakis(1,1-Dimethylethyl)-6-(Hydroxy-Κo)-12H-Dibenzo[D,G][1,3,2]Dioxaphosphocin 6-Oxidato]Aluminum
Aluminum, hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-(hydroxy-κO)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]-
Aluminum, hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]-
12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, aluminum deriv.
Hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-(hydroxy-κO)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]aluminum
Aluminum hydroxybis[2,2′-methylenebis[4,6-di(tert-butyl)phenyl]phosphate]
Bis(2,4,8,10-tetra-tert-butyl-6-hydroxy-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-oxide) aluminum hydroxide
NA 13 (nucleating agent)
NA 13
HBP
Bis[2,2′-methylenebis(4,6-di-tert-butylphenyl) phosphate] aluminum hydroxide salt
Hydroxyaluminum-bis[2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate]
ADK Stab NA 21E
NA 21E
Bis(2,4,8,10-tetra-tert-butyl-6-hydroxy-12H-dibenzo[d,g][1,2,3]dioxaphosphocin-6-oxide) aluminum hydroxide salt
Aluminium hydroxy bis[2,2′-methylene-bis(4,6-di-tert-butylphenyl) phosphate]
TMP 5
Bis(2,4,8,10-tetra-tert-butyl-6-hydroxy-12H-dibenzo[d,g][1,2,3]dioxaphosphocin-6-oxide)aluminum hydroxide
2,2-Methylenebis(4,6-di-tert-butylphenyl) phosphate aluminum hydroxide salt
Aluminum methylenebis(2,4-di-tert-butyl-benzyloxy)phosphate
Identifiers:
SMILES:
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)([O-])Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2.[Al+3].[OH-]
InChI:
InChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+3;/p-3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1015.24 g/mol | CAS Common Chemistry |
| 1015.2389999999998 g/mol | RDKit | |
| 1014.5484211900001 g/mol | RDKit | |
| Canonical SMILES | O=P1(OC=2C(=CC(=CC2C(C)(C)C)C(C)(C)C)CC3=CC(=CC(=C3O1)C(C)(C)C)C(C)(C)C)O[Al](O)OP4(=O)OC=5C(=CC(=CC5C(C)(C)C)C(C)(C)C)CC6=CC(=CC(=C6O4)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQJARXJKVIARHO-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-(hydroxy-κO)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]aluminum | CAS Common Chemistry |
| Heavy Atom Count | 70 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 147.18 Ų | RDKit |
| LogP | 14.85639999999997 | RDKit |
| Molar Refractivity | 286.39479999999963 | RDKit |
