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Molecule
Tert-Amyl Chloride
CAS: 594-36-5 · C5H11Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-36-5
- Molecular Formula
- C5H11Cl
- Molecular Mass
- 106.60 g/mol
Identifiers
CAS Registry Number
594-36-5
SMILES
CCC(C)(C)Cl
InChI Key
CRNIHJHMEQZAAS-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3
Names and Synonyms
- Tert-Amyl Chloride Synonym
- Butane, 2-chloro-2-methyl- Synonym
- 2-Chloro-2-methylbutane Synonym
- tert-Pentyl chloride Synonym
- tert-Amyl chloride Synonym
- 1,1-Dimethylpropyl chloride Synonym
- 2-Methyl-2-chlorobutane Synonym
- NSC 7900 Synonym
- 1,1-Dimethyl-chloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.60 g/mol | CAS Common Chemistry |
| 106.59599999999999 g/mol | RDKit | |
| 106.596 g/mol | RDKit | |
| 106.593 g/mol | chempirical lib | |
| 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.05492803199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 106.60 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11Cl.
