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2-Nonenal
CAS: 18829-56-6 | C9H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18829-56-6
Molecular Formula:
C9H16O
Molecular Weight:
140.22599999999997 g/mol
Names and Synonyms:
2-Nonenal
(2E)-Nonen-1-al
(E)-Nonen-1-al
(E)-Non-2-enal
(2E)-Nonenal
(2E)-Non-2-enal
(E)-2-Nonenal
(E)-2-Nonen-1-al
2-trans-Nonenal
trans-2-Nonen-1-al
trans-2-Nonenal
(2E)-2-Nonenal
2-Nonenal, (E)-
2-Nonenal, (2E)-
Identifiers:
SMILES:
CCCCCC/C=C/C=O
InChI:
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.22599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.120115132 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.711900000000001 | RDKit |
| molecular_mass | 140.23 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Nonenal None | Legacy Database |
| cas-boiling-point | 101 °C None | Legacy Database |
| cas-canonical-smile | O=CC=CCCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ None | Legacy Database |
| cas-inchi-key | InChIKey=BSAIUMLZVGUGKX-BQYQJAHWSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | (E)-2-Nonenal None | Legacy Database |
| wikipedia-name | 2-Nonenal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.963000000000015 | RDKit |
