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Molecule
Oleoyl Chloride
CAS: 112-77-6 · C18H33ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-77-6
- Molecular Formula
- C18H33ClO
- Molecular Mass
- 300.91 g/mol
Identifiers
CAS Registry Number
112-77-6
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)Cl
InChI Key
MLQBTMWHIOYKKC-KTKRTIGZSA-N
InChI
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-
Names and Synonyms
- Oleoyl Chloride Synonym
- 9-Octadecenoyl chloride, (9Z)- Synonym
- Oleoyl chloride Synonym
- 9-Octadecenoyl chloride, (Z)- Synonym
- (9Z)-9-Octadecenoyl chloride Synonym
- Oleyl chloride Synonym
- Oleic acid chloride Synonym
- cis-9-Octadecenoyl chloride Synonym
- (Z)-9-Octadecenoyl chloride Synonym
- Oleic chloride Synonym
- 9-(Z)-Octadecen-1-oyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.91 g/mol | CAS Common Chemistry |
| 300.9139999999999 g/mol | RDKit | |
| 300.914 g/mol | RDKit | |
| 300.911 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9- | CAS Common Chemistry |
| InChI Key | InChIKey=MLQBTMWHIOYKKC-KTKRTIGZSA-N | CAS Common Chemistry |
| Name | Oleoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 6.789300000000007 | RDKit |
| 6.7893 | RDKit | |
| 6.89 | chempirical lib | |
| Molar Refractivity | 90.31200000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 300.221993356 g/mol | RDKit |
| Boiling Point | 158-159 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 300.91 g/mol. Edit any field — others recompute live.
