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Molecule
Nonaethylene Glycol P-Nonylphenyl Ether
CAS: 14409-72-4 · C33H60O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14409-72-4
- Molecular Formula
- C33H60O10
- Molecular Mass
- 616.83 g/mol
Identifiers
CAS Registry Number
14409-72-4
SMILES
CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
InChI Key
FBWNMEQMRUMQSO-UHFFFAOYSA-N
InChI
InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3
Names and Synonyms
- Nonaethylene Glycol P-Nonylphenyl Ether Common Name
- 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(4-nonylphenoxy)- Synonym
- 3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(p-nonylphenoxy)- Synonym
- 26-(4-Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol Synonym
- Nonaethylene glycol p-nonylphenyl ether Synonym
- Nonaethylene glycol mono(p-nonylphenyl) ether Synonym
- P-Nonylphenol nonaethoxylate Synonym
- 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-Nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 616.83 g/mol | CAS Common Chemistry |
| 616.8330000000004 g/mol | RDKit | |
| 616.833 g/mol | RDKit | |
| Canonical SMILES | OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBWNMEQMRUMQSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nonaethylene glycol p-nonylphenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 35 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.30000000000003 Ų | RDKit |
| 103.3 Ų | RDKit | |
| LogP | 4.483600000000006 | RDKit |
| 4.4836 | RDKit | |
| Molar Refractivity | 167.27179999999962 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 616.4186481199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 616.83 g/mol. Edit any field — others recompute live.
