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Molecule
1-[4-(Phenylthio)Phenyl]-1,2-Octanedione 2-(O-Benzoyloxime)
CAS: 253585-83-0 · C27H27NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 253585-83-0
- Molecular Formula
- C27H27NO3S
- Molecular Mass
- 445.58 g/mol
Identifiers
CAS Registry Number
253585-83-0
SMILES
CCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChI Key
LOCXTTRLSIDGPS-UHFFFAOYSA-N
InChI
InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
Names and Synonyms
- 1-[4-(Phenylthio)Phenyl]-1,2-Octanedione 2-(O-Benzoyloxime) Synonym
- 1,2-Octanedione, 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) Synonym
- 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime) Synonym
- CGI 124 Synonym
- Irgacure OXE 01 Synonym
- 2-(O-Benzoyloxime)-1-[4-(phenylthio)phenyl]-1,2-octanedione Synonym
- OXE 01 Synonym
- Irgacure OX 01 Synonym
- 2-(Benzoyloxyimino)-1-[4-(phenylthio)phenyl]-1-octanone Synonym
- Oxime 01 Synonym
- OXE 1 Synonym
- 1,2-Octanedione 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) Synonym
- [1-(4-Phenylsulfanylbenzoyl)heptylideneamino] benzoate Synonym
- 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.58 g/mol | CAS Common Chemistry |
| 445.5840000000002 g/mol | RDKit | |
| 445.584 g/mol | RDKit | |
| 447.47 g/mol | chempirical lib | |
| Canonical SMILES | O=C(ON=C(C(=O)C1=CC=C(SC=2C=CC=CC2)C=C1)CCCCCC)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOCXTTRLSIDGPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime) | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.73 Ų | RDKit |
| LogP | 7.203900000000006 | RDKit |
| 7.2039 | RDKit | |
| Molar Refractivity | 129.389 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 445.171164724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 445.58 g/mol. Edit any field — others recompute live.
