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(E)-Octen-2-enal
CAS: 2548-87-0 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2548-87-0
Molecular Formula:
C8H14O
Molecular Weight:
126.19899999999997 g/mol
Names and Synonyms:
(E)-Octen-2-enal
(E)-2-Octenal
2-Octenal, (2E)-
2-Octenal, (E)-
(2E)-2-Octenal
trans-2-Octenal
trans-Oct-2-en-1-al
(E)-2-Octenal
(E)-2-Octen-1-al
(2E)-Octenal
2-(E)-Octenal
Identifiers:
SMILES:
CCCCC/C=C/C=O
InChI:
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
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 | 126.20 g/mol | Legacy Database |
| cas-boiling-point | 75-78 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=CC=CCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ None | Legacy Database |
| cas-inchi-key | InChIKey=LVBXEMGDVWVTGY-VOTSOKGWSA-N None | Legacy Database |
| cas-name | (E)-2-Octenal None | Legacy Database |
| LogP | 2.3218000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.19899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 39.346 | RDKit |
