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1-Chlorohexane
CAS: 544-10-5 | C6H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-10-5
Molecular Formula:
C6H13Cl
Molecular Weight:
120.623 g/mol
Names and Synonyms:
1-Chlorohexane
1-Hexyl chloride
n-Hexyl chloride
Hexyl chloride
1-Chlorohexane
Hexane, 1-chloro-
Identifiers:
SMILES:
CCCCCCCl
InChI:
InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.62 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 135 °C None | Legacy Database |
| cas-canonical-smile | ClCCCCCC None | Legacy Database |
| cas-density | 0.8759 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MLRVZFYXUZQSRU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -94 °C None | Legacy Database |
| cas-name | 1-Chlorohexane None | Legacy Database |
| LogP | 2.805500000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.623 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.07057809599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.861999999999995 | RDKit |
