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Phenol, 4-Nonyl-, Phosphite (3:1)
CAS: 3050-88-2 | C45H69O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3050-88-2
Molecular Formula:
C45H69O3P
Molecular Mass:
689.02 g/mol
Names and Synonyms:
Phenol, 4-Nonyl-, Phosphite (3:1)
Phenol, 4-nonyl-, phosphite (3:1)
Phenol, p-nonyl-, phosphite (3:1)
Phenol, p-nonyl-, phosphite
Tri(p-nonylphenyl) phosphite
Tris(4-nonylphenyl) phosphite
Tris(p-nonylphenyl) phosphite
p-Nonylphenyl phosphite
Anullex TNPP
Phos 1
Alkanox TNPP
4-Nonylphenol phosphite (3:1)
p-Nonylphenol phosphite (3:1)
Tri(4-n-nonylphenyl) phosphite
Tris(4-n-nonylphenyl)phosphite
Identifiers:
SMILES:
CCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2)Oc2ccc(CCCCCCCCC)cc2)cc1
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
Key Properties
Density
0.98 g/cm³
CAS Common Chemistry
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 | 689.02 g/mol | CAS Common Chemistry |
| 689.0179999999999 g/mol | RDKit | |
| 688.4984326979999 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9840 g/cm3 @ Temp: 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 |
| Molar Refractivity | 213.22099999999915 | RDKit |
