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Molecule
8-Chloro-1-Octanol
CAS: 23144-52-7 · C8H17ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23144-52-7
- Molecular Formula
- C8H17ClO
- Molecular Mass
- 164.68 g/mol
Identifiers
CAS Registry Number
23144-52-7
SMILES
OCCCCCCCCCl
InChI Key
YDFAJMDFCCJZSI-UHFFFAOYSA-N
InChI
InChI=1S/C8H17ClO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
Names and Synonyms
- 8-Chloro-1-Octanol Systematic Name
- 1-Octanol, 8-chloro- Synonym
- 8-Chloro-1-octanol Synonym
- 8-Chlorooctan-1-ol Synonym
- 1-Chlorooctan-8-ol Synonym
- NSC 5514 Synonym
- 8-Chlorooctanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.68 g/mol | CAS Common Chemistry |
| 164.67600000000002 g/mol | RDKit | |
| 164.676 g/mol | RDKit | |
| 164.673 g/mol | chempirical lib | |
| Canonical SMILES | ClCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDFAJMDFCCJZSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Chloro-1-octanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5581000000000005 | RDKit |
| 2.5581 | RDKit | |
| Molar Refractivity | 45.507800000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.096792844 g/mol | RDKit |
| Boiling Point | 125-140 °C @ 18 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 = 164.68 g/mol. Edit any field — others recompute live.
