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Molecule
(E)-2-Octenal
CAS: 2548-87-0 · C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2548-87-0
- Molecular Formula
- C8H14O
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
2548-87-0
SMILES
CCCCC/C=C/C=O
InChI Key
LVBXEMGDVWVTGY-VOTSOKGWSA-N
InChI
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
Names and Synonyms
- (E)-2-Octenal Synonym
- 2-Octenal, (2E)- Synonym
- 2-Octenal, (E)- Synonym
- (2E)-2-Octenal Synonym
- trans-2-Octenal Synonym
- trans-Oct-2-en-1-al Synonym
- (E)-2-Octenal Synonym
- (E)-2-Octen-1-al Synonym
- (2E)-Octenal Synonym
- (E)-Octen-2-enal Synonym
- 2-(E)-Octenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.19899999999997 g/mol | RDKit | |
| 126.199 g/mol | RDKit | |
| Canonical SMILES | O=CC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=LVBXEMGDVWVTGY-VOTSOKGWSA-N | CAS Common Chemistry |
| Name | (E)-2-Octenal | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3218000000000005 | RDKit |
| 2.3218 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 39.346 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 126.104465068 g/mol | RDKit |
| Boiling Point | 75-78 °C @ 13 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 = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O.
