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2,4-Undecadienal, (2E,4E)-
CAS: 30361-29-6 | C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30361-29-6
Molecular Formula:
C11H18O
Molecular Mass:
166.26 g/mol
Names and Synonyms:
2,4-Undecadienal, (2E,4E)-
2,4-Undecadienal, (2E,4E)-
2,4-Undecadienal, (E,E)-
(2E,4E)-2,4-Undecadienal
Undeca-trans-2,trans-4-dienal
2,4-trans,trans-Undecadienal
(E,E)-2,4-Undecadien-1-al
(2E,4E)-Undeca-2,4-dienal
trans,trans-2,4-Undecadienal
Identifiers:
SMILES:
CCCCCC/C=C/C=C/C=O
InChI:
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+
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 | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999998 g/mol | RDKit | |
| 166.135765196 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=UVIUIIFPIWRILL-XBLVEGMJSA-N | CAS Common Chemistry |
| Name | 2,4-Undecadienal, (2E,4E)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2681000000000022 | RDKit |
| Molar Refractivity | 53.10300000000003 | RDKit |
