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(E,E)-2,4-Dodecadienal
CAS: 21662-16-8 | C12H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21662-16-8
Molecular Formula:
C12H20O
Molecular Mass:
180.29 g/mol
Names and Synonyms:
(E,E)-2,4-Dodecadienal
2,4-Dodecadienal, (2E,4E)-
2,4-Dodecadienal, (E,E)-
(2E,4E)-2,4-Dodecadienal
2-trans-4-trans-Dodecadienal
(E,E)-2,4-Dodecadienal
(E,E)-2,4-Dodecadienal
Identifiers:
SMILES:
CCCCCCC/C=C/C=C/C=O
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+
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.29 g/mol | CAS Common Chemistry |
| 180.291 g/mol | RDKit | |
| 180.15141526 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 |
| Molar Refractivity | 57.720000000000034 | RDKit |
