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Molecule
Phenol, 4-Nonyl-, Phosphite (3:1)
CAS: 3050-88-2 · C45H69O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3050-88-2
- Molecular Formula
- C45H69O3P
- Molecular Mass
- 689.02 g/mol
Identifiers
CAS Registry Number
3050-88-2
SMILES
CCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2)Oc2ccc(CCCCCCCCC)cc2)cc1
InChI Key
MGMXGCZJYUCMGY-UHFFFAOYSA-N
InChI
InChI=1S/C45H69O3P/c1-4-7-10-13-16-19-22-25-40-28-34-43(35-29-40)46-49(47-44-36-30-41(31-37-44)26-23-20-17-14-11-8-5-2)48-45-38-32-42(33-39-45)27-24-21-18-15-12-9-6-3/h28-39H,4-27H2,1-3H3
Names and Synonyms
- Phenol, 4-Nonyl-, Phosphite (3:1) Synonym
- Phenol, 4-nonyl-, phosphite (3:1) Synonym
- Phenol, p-nonyl-, phosphite (3:1) Synonym
- Phenol, p-nonyl-, phosphite Synonym
- Tri(p-nonylphenyl) phosphite Synonym
- Tris(4-nonylphenyl) phosphite Synonym
- Tris(p-nonylphenyl) phosphite Synonym
- p-Nonylphenyl phosphite Synonym
- Anullex TNPP Synonym
- Phos 1 Synonym
- Alkanox TNPP Synonym
- 4-Nonylphenol phosphite (3:1) Synonym
- p-Nonylphenol phosphite (3:1) Synonym
- Tri(4-n-nonylphenyl) phosphite Synonym
- Tris(4-n-nonylphenyl)phosphite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 689.02 g/mol | CAS Common Chemistry |
| 689.0179999999999 g/mol | RDKit | |
| 689.018 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9840 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C1)CCCCCCCCC)P(OC2=CC=C(C=C2)CCCCCCCCC)OC3=CC=C(C=C3)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C45H69O3P/c1-4-7-10-13-16-19-22-25-40-28-34-43(35-29-40)46-49(47-44-36-30-41(31-37-44)26-23-20-17-14-11-8-5-2)48-45-38-32-42(33-39-45)27-24-21-18-15-12-9-6-3/h28-39H,4-27H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGMXGCZJYUCMGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4-nonyl-, phosphite (3:1) | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 30 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 15.329599999999962 | RDKit |
| 15.3296 | RDKit | |
| Molar Refractivity | 213.22099999999915 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 688.4984326979999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 689.02 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
