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Molecule
Diethyl P-[[3,5-Bis(1,1-Dimethylethyl)-4-Hydroxyphenyl]Methyl]Phosphonate
CAS: 976-56-7 · C19H33O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 976-56-7
- Molecular Formula
- C19H33O4P
- Molecular Mass
- 356.44 g/mol
Identifiers
CAS Registry Number
976-56-7
SMILES
CCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC
InChI Key
GJDRKHHGPHLVNI-UHFFFAOYSA-N
InChI
InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3
Names and Synonyms
- Diethyl P-[[3,5-Bis(1,1-Dimethylethyl)-4-Hydroxyphenyl]Methyl]Phosphonate Systematic Name
- Phosphonic acid, P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, diethyl ester Synonym
- Phosphonic acid, (3,5-di-tert-butyl-4-hydroxybenzyl)-, diethyl ester Synonym
- Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-, diethyl ester Synonym
- Diethyl P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate Synonym
- Diethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate Synonym
- Irganox 1222 Synonym
- NSC 635180 Synonym
- Diethyl (3,5-di-tert-butyl-4-hydroxyphenyl)methanephosphonate Synonym
- Irgamod 295 Synonym
- Diethyl [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate Synonym
- Heat Stabilizer 3114 Synonym
- Antioxidant 1222 Synonym
- (3,5-Di-tert-butyl-4-hydroxy-benzyl)-phosphonic acid diethyl ester Synonym
- P-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylphosphonic acid diethyl ester Synonym
- Antioxidant 122 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.44 g/mol | CAS Common Chemistry |
| 356.44300000000015 g/mol | RDKit | |
| 356.443 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC)(OCC)CC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJDRKHHGPHLVNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-114 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Diethyl P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 5.7533000000000065 | RDKit |
| 5.7533 | RDKit | |
| 5.6 | chempirical lib | |
| Molar Refractivity | 100.06930000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 356.211646166 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
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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 = 356.44 g/mol. Edit any field — others recompute live.
