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Molecule
(E,E)-2,4-Nonadienal
CAS: 5910-87-2 · C9H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5910-87-2
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
5910-87-2
SMILES
CCCC/C=C/C=C/C=O
InChI Key
ZHHYXNZJDGDGPJ-BSWSSELBSA-N
InChI
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+
Names and Synonyms
- (E,E)-2,4-Nonadienal Synonym
- 2,4-Nonadienal, (2E,4E)- Synonym
- 2,4-Nonadienal, (E,E)- Synonym
- (2E,4E)-2,4-Nonadienal Synonym
- trans-2,trans-4-Nonadienal Synonym
- trans,trans-2,4-Nonadienal Synonym
- (E,E)-2,4-Nonadien-1-al Synonym
- (E,E)-2,4-Nonadienal Synonym
- (2E,4E)-Nona-2,4-dienal Synonym
- (2E,4E)-Nonadienal Synonym
- (2E,4E)-2,4-Nonadien-1-al Synonym
- (E,E)-2,4-Nonadienal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999995 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZHHYXNZJDGDGPJ-BSWSSELBSA-N | CAS Common Chemistry |
| Name | (E,E)-2,4-Nonadienal | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4879000000000007 | RDKit |
| 2.4879 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 43.86900000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
| Boiling Point | 75 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 138.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
