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6-Chloro-1-Hexyne
CAS: 10297-06-0 | C6H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10297-06-0
Molecular Formula:
C6H9Cl
Molecular Weight:
116.59100000000001 g/mol
Names and Synonyms:
6-Chloro-1-Hexyne
1-Hexyne, 6-chloro-
6-Chloro-1-hexyne
1-Chlorohex-5-yne
NSC 116032
(4-Chlorobutyl)acetylene
Identifiers:
SMILES:
C#CCCCCCl
InChI:
InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2
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 | 116.59 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 143-144 °C None | Legacy Database |
| cas-canonical-smile | ClCCCCC#C None | Legacy Database |
| cas-density | 0.9543 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZUKOCGMVJUXIJA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 6-Chloro-1-hexyne None | Legacy Database |
| LogP | 2.0286999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.59100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.039277968 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 | 3 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 | 33.40399999999999 | RDKit |
