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Molecule
1-(4-Nonylphenyl)Ethanone
CAS: 37593-05-8 · C17H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37593-05-8
- Molecular Formula
- C17H26O
- Molecular Mass
- 246.39 g/mol
Identifiers
CAS Registry Number
37593-05-8
SMILES
CCCCCCCCCc1ccc(C(C)=O)cc1
InChI Key
PWRSUUUQEQAMEV-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)15(2)18/h11-14H,3-10H2,1-2H3
Names and Synonyms
- 1-(4-Nonylphenyl)Ethanone Systematic Name
- Ethanone, 1-(4-nonylphenyl)- Synonym
- 1-(4-Nonylphenyl)ethanone Synonym
- 4′-Nonylacetophenone Synonym
- p-Nonylacetophenone Synonym
- 1-(4-Nonylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.39 g/mol | CAS Common Chemistry |
| 246.394 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)CCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)15(2)18/h11-14H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWRSUUUQEQAMEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Nonylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.182300000000005 | RDKit |
| 5.1823 | RDKit | |
| 4.97 | chempirical lib | |
| Molar Refractivity | 78.14350000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 246.198365452 g/mol | RDKit |
| Boiling Point | 165 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 246.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O.
