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Molecule
2-Nonanone
CAS: 821-55-6 · C9H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 821-55-6
- Molecular Formula
- C9H18O
- Molecular Mass
- 142.24 g/mol
Identifiers
CAS Registry Number
821-55-6
SMILES
CCCCCCCC(C)=O
InChI Key
VKCYHJWLYTUGCC-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
Names and Synonyms
- 2-Nonanone Synonym
- 2-Nonanone Synonym
- Methyl heptyl ketone Synonym
- Heptyl methyl ketone Synonym
- Methyl n-heptyl ketone Synonym
- NSC 14760 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.24 g/mol | CAS Common Chemistry |
| 142.242 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8188 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 195.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKCYHJWLYTUGCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.5 °C | CAS Common Chemistry |
| Name | 2-Nonanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.935900000000002 | RDKit |
| 2.9359 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 44.057000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 142.135765196 g/mol | RDKit |
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 = 142.24 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O.
