Back to Search
Molecule
2-Ethylhexanoyl Chloride
CAS: 760-67-8 · C8H15ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 760-67-8
- Molecular Formula
- C8H15ClO
- Molecular Mass
- 162.66 g/mol
Identifiers
CAS Registry Number
760-67-8
SMILES
CCCCC(CC)C(=O)Cl
InChI Key
WFSGQBNCVASPMW-UHFFFAOYSA-N
InChI
InChI=1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
Names and Synonyms
- 2-Ethylhexanoyl Chloride Systematic Name
- Hexanoyl chloride, 2-ethyl- Synonym
- 2-Ethylhexanoyl chloride Synonym
- 2-Ethylhexanoic acid chloride Synonym
- 2-Ethylcaproyl chloride Synonym
- NSC 87892 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.66 g/mol | CAS Common Chemistry |
| 162.65999999999997 g/mol | RDKit | |
| 162.657 g/mol | chempirical lib | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.944 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WFSGQBNCVASPMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9682000000000013 | RDKit |
| 2.9682 | RDKit | |
| Molar Refractivity | 44.16600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 162.08114278 g/mol | RDKit |
| Boiling Point | 88 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 162.66 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15ClO.
