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Octanoic Acid, 8-Chloro-6-Hydroxy-, Ethyl Ester
CAS: 1070-65-1 | C10H19ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1070-65-1
Molecular Formula:
C10H19ClO3
Molecular Mass:
222.71 g/mol
Names and Synonyms:
Octanoic Acid, 8-Chloro-6-Hydroxy-, Ethyl Ester
Octanoic acid, 8-chloro-6-hydroxy-, ethyl ester
Ethyl 8-chloro-6-hydroxyoctanoate
6-Hydroxy-8-chlorooctanoic acid ethyl ester
6-Hydroxy-8-chlorocaprylate
Identifiers:
SMILES:
CCOC(=O)CCCCC(O)CCCl
InChI:
InChI=1S/C10H19ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9,12H,2-8H2,1H3
Key Properties
Boiling Point
121 °C @ Press: 0.5 Torr
CAS Common Chemistry
Density
1.08 g/cm³
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 | 222.71 g/mol | CAS Common Chemistry |
| 222.712 g/mol | RDKit | |
| 222.102272148 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0826 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCC(O)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H19ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9,12H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSFJHUHDLIFMPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octanoic acid, 8-chloro-6-hydroxy-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.0997000000000003 | RDKit |
| Molar Refractivity | 56.44480000000004 | RDKit |
