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5-Nonanone
CAS: 502-56-7 | C9H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
502-56-7
Molecular Formula:
C9H18O
Molecular Weight:
142.242 g/mol
Names and Synonyms:
5-Nonanone
5-Nonanone
Butyl ketone
Dibutyl ketone
NSC 14761
Identifiers:
SMILES:
CCCCC(=O)CCCC
InChI:
InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| wikipedia-name | 5-Nonanone None | Legacy Database |
| LogP | 2.935900000000001 | RDKit |
| cas-melting-point | -5.9 °C None | Legacy Database |
| cas-name | 5-Nonanone None | Legacy Database |
| molecular_mass | 142.24 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/5-Nonanone None | Legacy Database |
| cas-boiling-point | 188.4 °C None | Legacy Database |
| cas-canonical-smile | O=C(CCCC)CCCC None | Legacy Database |
| cas-density | 0.8217 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WSGCRAOTEDLMFQ-UHFFFAOYSA-N None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.242 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.135765196 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.057000000000016 | RDKit |
