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Molecule
2-Undecenal
CAS: 2463-77-6 · C11H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2463-77-6
- Molecular Formula
- C11H20O
- Molecular Mass
- 168.28 g/mol
Identifiers
CAS Registry Number
2463-77-6
SMILES
CCCCCCCCC=CC=O
InChI Key
PANBRUWVURLWGY-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3
Names and Synonyms
- 2-Undecenal Synonym
- 2-Undecenal Synonym
- 3-Octylacrolein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.28 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PANBRUWVURLWGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Undecenal | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.4921000000000024 | RDKit |
| 3.4921 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 53.19700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 168.15141526 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 168.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O.
