Back to Search
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
Names and Synonyms:
Undecanoyl Chloride
Undecanoyl chloride
n-Undecanoyl chloride
Undecanoic acid chloride
NSC 83585
Undecanoic acid, anhydride with carbonochloridic acid
Identifiers:
SMILES:
CCCCCCCCCCC(=O)Cl
InChI:
InChI=1S/C11H21ClO/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3
Key Properties
Boiling Point
90 °C @ Press: 1.0 Torr
CAS Common Chemistry
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 | 204.74 g/mol | CAS Common Chemistry |
| 204.74099999999999 g/mol | RDKit | |
| 204.128092972 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 58.087000000000046 | RDKit |
