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Molecule
(E,E)-2,4-Dodecadienal
CAS: 21662-16-8 · C12H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21662-16-8
- Molecular Formula
- C12H20O
- Molecular Mass
- 180.29 g/mol
Identifiers
CAS Registry Number
21662-16-8
SMILES
CCCCCCC/C=C/C=C/C=O
InChI Key
QKTZBZWNADPFOL-BNFZFUHLSA-N
InChI
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+
Names and Synonyms
- (E,E)-2,4-Dodecadienal Synonym
- 2,4-Dodecadienal, (2E,4E)- Synonym
- 2,4-Dodecadienal, (E,E)- Synonym
- (2E,4E)-2,4-Dodecadienal Synonym
- 2-trans-4-trans-Dodecadienal Synonym
- (E,E)-2,4-Dodecadienal Synonym
- (E,E)-2,4-Dodecadienal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.29 g/mol | CAS Common Chemistry |
| 180.291 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=QKTZBZWNADPFOL-BNFZFUHLSA-N | CAS Common Chemistry |
| Name | (E,E)-2,4-Dodecadienal | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6582000000000026 | RDKit |
| 3.6582 | RDKit | |
| 3.62 | chempirical lib | |
| Molar Refractivity | 57.720000000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 180.15141526 g/mol | RDKit |
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 = 180.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O.
