Back to Search
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 Mass:
106.60 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
Key Properties
Boiling Point
85.5 °C
CAS Common Chemistry
Melting Point
-73.5 °C
CAS Common Chemistry
Density
0.87 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 | 106.60 g/mol | CAS Common Chemistry |
| 106.59599999999999 g/mol | RDKit | |
| 106.05492803199999 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8709 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Amyl_chloride | CAS Common Chemistry |
| Boiling Point | 85.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRNIHJHMEQZAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -73.5 °C | CAS Common Chemistry |
| Name | 2-Chloro-2-methylbutane | CAS Common Chemistry |
| tert-Amyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4138 | RDKit |
| Molar Refractivity | 30.222999999999985 | RDKit |
