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Molecule
2,4-Undecadienal, (2E,4E)-
CAS: 30361-29-6 · C11H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30361-29-6
- Molecular Formula
- C11H18O
- Molecular Mass
- 166.26 g/mol
Identifiers
CAS Registry Number
30361-29-6
SMILES
CCCCCC/C=C/C=C/C=O
InChI Key
UVIUIIFPIWRILL-XBLVEGMJSA-N
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+
Names and Synonyms
- 2,4-Undecadienal, (2E,4E)- Synonym
- 2,4-Undecadienal, (2E,4E)- Synonym
- 2,4-Undecadienal, (E,E)- Synonym
- (2E,4E)-2,4-Undecadienal Synonym
- Undeca-trans-2,trans-4-dienal Synonym
- 2,4-trans,trans-Undecadienal Synonym
- (E,E)-2,4-Undecadien-1-al Synonym
- (2E,4E)-Undeca-2,4-dienal Synonym
- trans,trans-2,4-Undecadienal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999998 g/mol | RDKit | |
| 166.264 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 |
| 3.2681 | RDKit | |
| 3.23 | chempirical lib | |
| Molar Refractivity | 53.10300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 166.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 166.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O.
