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Molecule
Cis-6-Nonenal
CAS: 2277-19-2 · C9H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2277-19-2
- Molecular Formula
- C9H16O
- Molecular Mass
- 140.23 g/mol
Identifiers
CAS Registry Number
2277-19-2
SMILES
CC/C=CCCCCC=O
InChI Key
RTNPCOBSXBGDMO-ARJAWSKDSA-N
InChI
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
Names and Synonyms
- Cis-6-Nonenal Common Name
- 6-Nonenal, (6Z)- Synonym
- 6-Nonenal, (Z)- Synonym
- (6Z)-6-Nonenal Synonym
- 6-Nonenal, cis- Synonym
- cis-6-Nonenal Synonym
- (Z)-6-Nonenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| Canonical SMILES | O=CCCCCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=RTNPCOBSXBGDMO-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | cis-6-Nonenal | 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 | 2.711900000000001 | RDKit |
| 2.7119 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 43.96300000000002 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 | 62-63 °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 = 140.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O.
