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6-Chloro-1-Hexanol
CAS: 2009-83-8 | C6H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2009-83-8
Molecular Formula:
C6H13ClO
Molecular Mass:
136.62 g/mol
Names and Synonyms:
6-Chloro-1-Hexanol
1-Hexanol, 6-chloro-
6-Chloro-1-hexanol
1-Chloro-6-hexanol
6-Chlorohexanol
Hexamethylene chlorohydrin
ω-Chlorohexanol
1-Chloro-6-hydroxyhexane
NSC 3700
Identifiers:
SMILES:
OCCCCCCCl
InChI:
InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2
Key Properties
Boiling Point
102.7 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
102 °C
CAS Common Chemistry
Density
1.02 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 | 136.62 g/mol | CAS Common Chemistry |
| 136.622 g/mol | RDKit | |
| 136.065492716 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0241 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102.7 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JNTPTNNCGDAGEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 6-Chloro-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7779 | RDKit |
| Molar Refractivity | 36.2738 | RDKit |
