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Solvent Blue 59
CAS: 6994-46-3 | C18H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6994-46-3
Molecular Formula:
C18H18N2O2
Molecular Mass:
294.35 g/mol
Names and Synonyms:
Solvent Blue 59
9,10-Anthracenedione, 1,4-bis(ethylamino)-
Anthraquinone, 1,4-bis(ethylamino)-
1,4-Bis(ethylamino)-9,10-anthracenedione
C.I. Solvent Blue 59
Calco Oil Blue N
1,4-Bis(ethylamino)anthraquinone
Solvent Blue 59
1,4-Bis(ethylamino)-9,10-anthraquinone
Kayaset Blue FR
C.I. Solvent Blue 105
C.I. 61552
Solvent Blue 105
Ceres Blue N
Identifiers:
SMILES:
CCNc1ccc(NCC)c2c1C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3
Key Properties
Melting Point
197-198 °C
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 | 294.35 g/mol | CAS Common Chemistry |
| 294.35400000000004 g/mol | RDKit | |
| 294.13682781599994 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NCC)C13)NCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUUJTYPMICHIEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | Solvent Blue 59 | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.199999999999996 Ų | RDKit |
| LogP | 3.3256000000000014 | RDKit |
| Molar Refractivity | 88.07640000000004 | RDKit |
