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Cis-6-Nonenal
CAS: 2277-19-2 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2277-19-2
Molecular Formula:
C9H16O
Molecular Mass:
140.23 g/mol
Names and Synonyms:
Cis-6-Nonenal
6-Nonenal, (6Z)-
6-Nonenal, (Z)-
(6Z)-6-Nonenal
6-Nonenal, cis-
cis-6-Nonenal
(Z)-6-Nonenal
Identifiers:
SMILES:
CC/C=CCCCCC=O
InChI:
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
Key Properties
Boiling Point
62-63 °C @ Press: 2 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.23 g/mol | CAS Common Chemistry |
| 140.226 g/mol | RDKit | |
| 140.120115132 g/mol | RDKit | |
| Boiling Point | 62-63 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.96300000000002 | RDKit |
