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Molecule
Diazene, 1,2-Bis[4-(Hexyloxy)Phenyl]-, 1-Oxide
CAS: 2587-42-0 · C24H34N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2587-42-0
- Molecular Formula
- C24H34N2O3
- Molecular Mass
- 398.55 g/mol
Identifiers
CAS Registry Number
2587-42-0
SMILES
CCCCCCOc1ccc(N=[N+]([O-])c2ccc(OCCCCCC)cc2)cc1
InChI Key
GWRSINRMEBHRIO-UHFFFAOYSA-N
InChI
InChI=1S/C24H34N2O3/c1-3-5-7-9-19-28-23-15-11-21(12-16-23)25-26(27)22-13-17-24(18-14-22)29-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
Names and Synonyms
- Diazene, 1,2-Bis[4-(Hexyloxy)Phenyl]-, 1-Oxide Synonym
- Diazene, 1,2-bis[4-(hexyloxy)phenyl]-, 1-oxide Synonym
- Azoxybenzene, 4,4′-bis(hexyloxy)- Synonym
- Diazene, bis[4-(hexyloxy)phenyl]-, 1-oxide Synonym
- p,p′-Bis(hexyloxy)azoxybenzene Synonym
- p,p′-Dihexyloxyazoxybenzene Synonym
- 4,4′-Di-n-hexyloxyazoxybenzene Synonym
- 4,4′-Bis(hexyloxy)azoxybenzene Synonym
- 4,4′-Dihexyloxyazoxybenzene Synonym
- p,p′-Bis(n-hexyloxy)azoxybenzene Synonym
- 4,4′-Dihexoxyazoxybenzene Synonym
- 4,4′-Bis(n-hexyloxy)azoxybenzene Synonym
- HEXOAB Synonym
- NSC 127558 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.55 g/mol | CAS Common Chemistry |
| 398.54700000000025 g/mol | RDKit | |
| 398.547 g/mol | RDKit | |
| Canonical SMILES | O=N(=NC1=CC=C(OCCCCCC)C=C1)C2=CC=C(OCCCCCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H34N2O3/c1-3-5-7-9-19-28-23-15-11-21(12-16-23)25-26(27)22-13-17-24(18-14-22)29-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWRSINRMEBHRIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | Diazene, 1,2-bis[4-(hexyloxy)phenyl]-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.89 Ų | RDKit |
| 52.05 Ų | chempirical lib | |
| LogP | 7.530500000000007 | RDKit |
| 7.5305 | RDKit | |
| Molar Refractivity | 117.53340000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 398.256942948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 398.55 g/mol. Edit any field — others recompute live.
