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Molecule
Undecanoyl Chloride
CAS: 17746-05-3 · C11H21ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17746-05-3
- Molecular Formula
- C11H21ClO
- Molecular Mass
- 204.74 g/mol
Identifiers
CAS Registry Number
17746-05-3
SMILES
CCCCCCCCCCC(=O)Cl
InChI Key
JUKPJGZUFHCZQI-UHFFFAOYSA-N
InChI
InChI=1S/C11H21ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3
Names and Synonyms
- Undecanoyl Chloride Synonym
- Undecanoyl chloride Synonym
- n-Undecanoyl chloride Synonym
- Undecanoic acid chloride Synonym
- NSC 83585 Synonym
- Undecanoic acid, anhydride with carbonochloridic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.74 g/mol | CAS Common Chemistry |
| 204.74099999999999 g/mol | RDKit | |
| 204.741 g/mol | RDKit | |
| 204.738 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H21ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUKPJGZUFHCZQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Undecanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.282600000000004 | RDKit |
| 4.2826 | RDKit | |
| 4.51 | chempirical lib | |
| Molar Refractivity | 58.087000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 204.128092972 g/mol | RDKit |
| Boiling Point | 90 °C @ 1.0 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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MW = 204.74 g/mol. Edit any field — others recompute live.
