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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
Names and Synonyms:
Oleoyl Chloride
9-Octadecenoyl chloride, (9Z)-
Oleoyl chloride
9-Octadecenoyl chloride, (Z)-
(9Z)-9-Octadecenoyl chloride
Oleyl chloride
Oleic acid chloride
cis-9-Octadecenoyl chloride
(Z)-9-Octadecenoyl chloride
Oleic chloride
9-(Z)-Octadecen-1-oyl chloride
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)Cl
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-
Key Properties
Boiling Point
158-159 °C @ Press: 0.05 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 | 300.91 g/mol | CAS Common Chemistry |
| 300.9139999999999 g/mol | RDKit | |
| 300.221993356 g/mol | RDKit | |
| Boiling Point | 158-159 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 90.31200000000007 | RDKit |
