Back to Search
Molecule
Heptanoic Acid, 7-Chloro-2-Oxo-, Ethyl Ester
CAS: 78834-75-0 · C9H15ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78834-75-0
- Molecular Formula
- C9H15ClO3
- Molecular Mass
- 206.67 g/mol
Identifiers
CAS Registry Number
78834-75-0
SMILES
CCOC(=O)C(=O)CCCCCCl
InChI Key
YJJLIIMRHGRCFM-UHFFFAOYSA-N
InChI
InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3
Names and Synonyms
- Heptanoic Acid, 7-Chloro-2-Oxo-, Ethyl Ester Systematic Name
- Heptanoic acid, 7-chloro-2-oxo-, ethyl ester Synonym
- Ethyl 7-chloro-2-oxoheptanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.67 g/mol | CAS Common Chemistry |
| 206.66899999999995 g/mol | RDKit | |
| 206.669 g/mol | RDKit | |
| 206.666 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C(=O)CCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJJLIIMRHGRCFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptanoic acid, 7-chloro-2-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.9178 | RDKit |
| Molar Refractivity | 50.82800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 206.07097202 g/mol | RDKit |
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 = 206.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15ClO3.
