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Trans,Cis-2,6-Nonadienal
CAS: 557-48-2 | C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-48-2
Molecular Formula:
C9H14O
Molecular Weight:
138.20999999999998 g/mol
Names and Synonyms:
Trans,Cis-2,6-Nonadienal
2,6-Nonadienal, (2E,6Z)-
2,6-Nonadienal, (E,Z)-
2,6-Nonadienal, trans,cis-
(2E,6Z)-2,6-Nonadienal
trans-2,cis-6-Nonadienal
2-trans-6-cis-Nonadienal
trans,cis-2,6-Nonadienal
(E,Z)-2,6-Nonadienal
(E,Z)-2,6-Nonadienal
(2E,6Z)-Nonadienal
(2E,6Z)-Nona-2,6-dienal
(E,Z)-2,6-Nonadien-1-al
(2E,6Z)-2,6-Nonadienal
Identifiers:
SMILES:
CC/C=CCC/C=C/C=O
InChI:
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.21 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trans,cis-2,6-Nonadienal None | Legacy Database |
| LogP | 2.4879000000000007 | RDKit |
| cas-canonical-smile | O=CC=CCCC=CCC None | Legacy Database |
| cas-inchi | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ None | Legacy Database |
| cas-inchi-key | InChIKey=HZYHMHHBBBSGHB-ODYTWBPASA-N None | Legacy Database |
| cas-name | (E,Z)-2,6-Nonadienal None | Legacy Database |
| wikipedia-name | trans,cis-2,6-Nonadienal None | Legacy Database |
| cas-boiling-point | 88 °C @ Press: 10 Torr None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.104465068 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 | 5 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 | 43.86900000000002 | RDKit |
