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1-Phenyl-1,3-Eicosanedione
CAS: 58446-52-9 | C26H42O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58446-52-9
Molecular Formula:
C26H42O2
Molecular Mass:
386.62 g/mol
Names and Synonyms:
1-Phenyl-1,3-Eicosanedione
1,3-Eicosanedione, 1-phenyl-
1-Phenyl-1,3-eicosanedione
1-Phenyleicosane-1,3-dione
β-Stearoylacetophenone
Benzoylstearoylmethane
Karenz DK 1
Rhodiastab 50
Stearoylbenzoylmethane
SBM
AD 157
Rhodiastab 55P
1-Heptadecyl-3-phenylpropanedione
1-Phenylicosane-1,3-dione
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1
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
Key Properties
Melting Point
68-69 °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 | 386.62 g/mol | CAS Common Chemistry |
| 386.62000000000006 g/mol | RDKit | |
| 386.318480584 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 |
| Molar Refractivity | 119.94250000000007 | RDKit |
