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Tert-Amyl Chloride
CAS: 594-36-5 | C5H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-36-5
Molecular Formula:
C5H11Cl
Molecular Weight:
106.59599999999999 g/mol
Names and Synonyms:
Tert-Amyl Chloride
Butane, 2-chloro-2-methyl-
2-Chloro-2-methylbutane
tert-Pentyl chloride
tert-Amyl chloride
1,1-Dimethylpropyl chloride
2-Methyl-2-chlorobutane
NSC 7900
1,1-Dimethyl-chloropropane
Identifiers:
SMILES:
CCC(C)(C)Cl
InChI:
InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.59599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.05492803199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4138 | RDKit |
| molecular_mass | 106.60 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Amyl_chloride None | Legacy Database |
| cas-boiling-point | 85.5 °C None | Legacy Database |
| cas-canonical-smile | ClC(C)(C)CC None | Legacy Database |
| cas-density | 0.8709 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CRNIHJHMEQZAAS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -73.5 °C None | Legacy Database |
| cas-name | 2-Chloro-2-methylbutane None | Legacy Database |
| wikipedia-name | tert-Amyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.222999999999985 | RDKit |
