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Molecule
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
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Basic Information
- CAS Registry Number
- 151841-65-5
- Molecular Formula
- C58H85AlO9P2
- Molecular Mass
- 1015.24 g/mol
Identifiers
CAS Registry Number
151841-65-5
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 Key
IQJARXJKVIARHO-UHFFFAOYSA-K
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
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 Synonym
- Aluminum, hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-(hydroxy-κO)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]- Synonym
- Aluminum, hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-hydroxy-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]- Synonym
- 12H-Dibenzo[d,g][1,3,2]dioxaphosphocin, aluminum deriv. Synonym
- Hydroxybis[2,4,8,10-tetrakis(1,1-dimethylethyl)-6-(hydroxy-κO)-12H-dibenzo[d,g][1,3,2]dioxaphosphocin 6-oxidato]aluminum Synonym
- Aluminum hydroxybis[2,2′-methylenebis[4,6-di(tert-butyl)phenyl]phosphate] Synonym
- Bis(2,4,8,10-tetra-tert-butyl-6-hydroxy-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-oxide) aluminum hydroxide Synonym
- NA 13 (nucleating agent) Synonym
- NA 13 Synonym
- HBP Synonym
- Bis[2,2′-methylenebis(4,6-di-tert-butylphenyl) phosphate] aluminum hydroxide salt Synonym
- Hydroxyaluminum-bis[2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate] Synonym
- ADK Stab NA 21E Synonym
- NA 21E Synonym
- Bis(2,4,8,10-tetra-tert-butyl-6-hydroxy-12H-dibenzo[d,g][1,2,3]dioxaphosphocin-6-oxide) aluminum hydroxide salt Synonym
- Aluminium hydroxy bis[2,2′-methylene-bis(4,6-di-tert-butylphenyl) phosphate] Synonym
- TMP 5 Synonym
- Bis(2,4,8,10-tetra-tert-butyl-6-hydroxy-12H-dibenzo[d,g][1,2,3]dioxaphosphocin-6-oxide)aluminum hydroxide Synonym
- 2,2-Methylenebis(4,6-di-tert-butylphenyl) phosphate aluminum hydroxide salt Synonym
- Aluminum methylenebis(2,4-di-tert-butyl-benzyloxy)phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1015.24 g/mol | CAS Common Chemistry |
| 1015.2389999999998 g/mol | RDKit | |
| 1015.239 g/mol | RDKit | |
| 1021.287 g/mol | chempirical lib | |
| 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 |
| 14.8564 | RDKit | |
| 16.2 | chempirical lib | |
| Molar Refractivity | 286.39479999999963 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5862 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 1014.5484211900001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1015.24 g/mol. Edit any field — others recompute live.
