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Molecule
Nonyl Ketone
CAS: 504-57-4 · C19H38O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 504-57-4
- Molecular Formula
- C19H38O
- Molecular Mass
- 282.51 g/mol
Identifiers
CAS Registry Number
504-57-4
SMILES
CCCCCCCCCC(=O)CCCCCCCCC
InChI Key
YUPOCHDBBHTUBJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Names and Synonyms
- Nonyl Ketone Synonym
- 10-Nonadecanone Synonym
- Dinonyl ketone Synonym
- Caprinone Synonym
- Nonyl ketone Synonym
- 10-Oxononadecane Synonym
- NSC 1773 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.51 g/mol | CAS Common Chemistry |
| 282.51199999999994 g/mol | RDKit | |
| 282.512 g/mol | RDKit | |
| Canonical SMILES | O=C(CCCCCCCCC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUPOCHDBBHTUBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | Nonyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 6.836900000000007 | RDKit |
| 6.8369 | RDKit | |
| 7.07 | chempirical lib | |
| Molar Refractivity | 90.22700000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 282.292265836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 282.51 g/mol. Edit any field — others recompute live.
