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Molecule
3-Nonen-2-One
CAS: 14309-57-0 · C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14309-57-0
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
14309-57-0
SMILES
CCCCCC=CC(C)=O
InChI Key
HDKLIZDXVUCLHQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 3-Nonen-2-One Systematic Name
- 3-Nonen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.22599999999997 g/mol | RDKit | |
| 140.226 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8478 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDKLIZDXVUCLHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Nonen-2-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.711900000000001 | RDKit |
| 2.7119 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 43.963000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 140.120115132 g/mol | RDKit |
| Boiling Point | 72 °C @ 6 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 = 140.23 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
