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Molecule
Decanophenone
CAS: 6048-82-4 · C16H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6048-82-4
- Molecular Formula
- C16H24O
- Molecular Mass
- 232.37 g/mol
Identifiers
CAS Registry Number
6048-82-4
SMILES
CCCCCCCCCC(=O)c1ccccc1
InChI Key
QQXJNLYVPPBERR-UHFFFAOYSA-N
InChI
InChI=1S/C16H24O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3
Names and Synonyms
- Decanophenone Synonym
- 1-Decanone, 1-phenyl- Synonym
- Decanophenone Synonym
- 1-Phenyl-1-decanone Synonym
- Capriphenone Synonym
- Nonyl phenyl ketone Synonym
- NSC 22014 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.37 g/mol | CAS Common Chemistry |
| 232.36700000000002 g/mol | RDKit | |
| 232.367 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQXJNLYVPPBERR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.0-33.5 °C | CAS Common Chemistry |
| Name | Decanophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 5.010000000000005 | RDKit |
| 5.01 | RDKit | |
| 4.58 | chempirical lib | |
| Molar Refractivity | 73.38250000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 232.182715388 g/mol | RDKit |
| Boiling Point | 142-146 °C @ 2 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 = 232.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H24O.
