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Decanoyl Chloride
CAS: 112-13-0 | C10H19ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-13-0
Molecular Formula:
C10H19ClO
Molecular Mass:
190.71 g/mol
Names and Synonyms:
Decanoyl Chloride
Decanoyl chloride
Caprinoyl chloride
n-Decanoyl chloride
Decanoic acid chloride
Capric acid chloride
Capric chloride
Identifiers:
SMILES:
CCCCCCCCCC(=O)Cl
InChI:
InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3
Key Properties
Boiling Point
95 °C
CAS Common Chemistry
Melting Point
-34.5 °C
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 | 190.71 g/mol | CAS Common Chemistry |
| 190.714 g/mol | RDKit | |
| 190.112442908 g/mol | RDKit | |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPIVAXLHTVNRBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.5 °C | CAS Common Chemistry |
| Name | Decanoyl chloride | 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 | 3.8925000000000027 | RDKit |
| Molar Refractivity | 53.47000000000004 | RDKit |
