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Irgacure Oxe 02
CAS: 478556-66-0 | C26H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
478556-66-0
Molecular Formula:
C26H24N2O3
Molecular Mass:
412.49 g/mol
Names and Synonyms:
Irgacure Oxe 02
Ethanone, 1-[9-ethyl-6-(2-methylbenzoyl)-9H-carbazol-3-yl]-, 1-(O-acetyloxime)
CGI 242
1-(O-Acetyloxime)-1-[9-ethyl-6-(2-methylbenzoyl)-9H-carbazol-3-yl]ethanone
Irgacure OXE 02
OXE 02
I-OXE 02
O-Acetyl-1-[6-(2-methylbenzoyl)-9-ethyl-9H-carbazol-3-yl]ethanone oxime
OXE 2
Identifiers:
SMILES:
CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(C(C)=NOC(C)=O)ccc21
InChI:
InChI=1S/C26H24N2O3/c1-5-28-24-12-10-19(17(3)27-31-18(4)29)14-22(24)23-15-20(11-13-25(23)28)26(30)21-9-7-6-8-16(21)2/h6-15H,5H2,1-4H3
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 | 412.49 g/mol | CAS Common Chemistry |
| 412.4890000000002 g/mol | RDKit | |
| 412.17869262799996 g/mol | RDKit | |
| Canonical SMILES | O=C(ON=C(C=1C=CC2=C(C1)C3=CC(=CC=C3N2CC)C(=O)C=4C=CC=CC4C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N2O3/c1-5-28-24-12-10-19(17(3)27-31-18(4)29)14-22(24)23-15-20(11-13-25(23)28)26(30)21-9-7-6-8-16(21)2/h6-15H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEEVRZDUPHZSOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Irgacure OXE 02 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 60.660000000000004 Ų | RDKit |
| LogP | 5.640920000000006 | RDKit |
| Molar Refractivity | 123.70650000000005 | RDKit |
