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Molecule
1-Undecene
CAS: 821-95-4 · C11H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 821-95-4
- Molecular Formula
- C11H22
- Molecular Mass
- 154.30 g/mol
Identifiers
CAS Registry Number
821-95-4
SMILES
C=CCCCCCCCCC
InChI Key
DCTOHCCUXLBQMS-UHFFFAOYSA-N
InChI
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
Names and Synonyms
- 1-Undecene Synonym
- 1-Undecene Synonym
- n-1-Undecene Synonym
- α-Undecene Synonym
- NSC 73983 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.30 g/mol | CAS Common Chemistry |
| 154.297 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7503 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCTOHCCUXLBQMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -49.2 °C | CAS Common Chemistry |
| Name | 1-Undecene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.313100000000003 | RDKit |
| 4.3131 | RDKit | |
| 4.18 | chempirical lib | |
| Molar Refractivity | 52.80700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 154.172150704 g/mol | RDKit |
| Boiling Point | 192.7 °C @ 760 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 154.30 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
