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Molecule
Octanoic Acid, 6,8-Dichloro-, Ethyl Ester
CAS: 1070-64-0 · C10H18Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1070-64-0
- Molecular Formula
- C10H18Cl2O2
- Molecular Mass
- 241.16 g/mol
Identifiers
CAS Registry Number
1070-64-0
SMILES
CCOC(=O)CCCCC(Cl)CCCl
InChI Key
RFYDWSNYTVVKBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3
Names and Synonyms
- Octanoic Acid, 6,8-Dichloro-, Ethyl Ester Systematic Name
- Octanoic acid, 6,8-dichloro-, ethyl ester Synonym
- Ethyl 6,8-dichlorooctanoate Synonym
- 6,8-Dichlorooctanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.16 g/mol | CAS Common Chemistry |
| 241.158 g/mol | RDKit | |
| 241.152 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1026 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CCCCC(Cl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFYDWSNYTVVKBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octanoic acid, 6,8-dichloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3462000000000023 | RDKit |
| 3.3462 | RDKit | |
| Molar Refractivity | 60.07900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 240.068385176 g/mol | RDKit |
| Boiling Point | 109 °C @ 0.7 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
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MW = 241.16 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
