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Molecule
1-Phenyl-1,3-Eicosanedione
CAS: 58446-52-9 · C26H42O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58446-52-9
- Molecular Formula
- C26H42O2
- Molecular Mass
- 386.62 g/mol
Identifiers
CAS Registry Number
58446-52-9
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1
InChI Key
LRQGFQDEQPZDQC-UHFFFAOYSA-N
InChI
InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3
Names and Synonyms
- 1-Phenyl-1,3-Eicosanedione Systematic Name
- 1,3-Eicosanedione, 1-phenyl- Synonym
- 1-Phenyl-1,3-eicosanedione Synonym
- 1-Phenyleicosane-1,3-dione Synonym
- β-Stearoylacetophenone Synonym
- Benzoylstearoylmethane Synonym
- Karenz DK 1 Synonym
- Rhodiastab 50 Synonym
- Stearoylbenzoylmethane Synonym
- SBM Synonym
- AD 157 Synonym
- Rhodiastab 55P Synonym
- 1-Heptadecyl-3-phenylpropanedione Synonym
- 1-Phenylicosane-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.62 g/mol | CAS Common Chemistry |
| 386.62000000000006 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC(=O)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRQGFQDEQPZDQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C | CAS Common Chemistry |
| Name | 1-Phenyl-1,3-eicosanedione | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 8.090000000000009 | RDKit |
| 8.09 | RDKit | |
| 7.89 | chempirical lib | |
| Molar Refractivity | 119.94250000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 386.318480584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 386.62 g/mol. Edit any field — others recompute live.
