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Molecule
Decanoyl Chloride
CAS: 112-13-0 · C10H19ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-13-0
- Molecular Formula
- C10H19ClO
- Molecular Mass
- 190.71 g/mol
Identifiers
CAS Registry Number
112-13-0
SMILES
CCCCCCCCCC(=O)Cl
InChI Key
IPIVAXLHTVNRBS-UHFFFAOYSA-N
InChI
InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3
Names and Synonyms
- Decanoyl Chloride Common Name
- Decanoyl chloride Synonym
- Caprinoyl chloride Synonym
- n-Decanoyl chloride Synonym
- Decanoic acid chloride Synonym
- Capric acid chloride Synonym
- Capric chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.71 g/mol | CAS Common Chemistry |
| 190.714 g/mol | RDKit | |
| 190.711 g/mol | chempirical lib | |
| 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 |
| 3.8925 | RDKit | |
| 4.12 | chempirical lib | |
| Molar Refractivity | 53.47000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 190.112442908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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 = 190.71 g/mol. Edit any field — others recompute live.
