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1-Chloro-2-Methylbutane
CAS: 616-13-7 | C5H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-13-7
Molecular Formula:
C5H11Cl
Molecular Weight:
106.596 g/mol
Names and Synonyms:
1-Chloro-2-Methylbutane
Butane, 1-chloro-2-methyl-
1-Chloro-2-methylbutane
2-Methylbutyl chloride
(±)-1-Chloro-2-methylbutane
Identifiers:
SMILES:
CCC(C)CCl
InChI:
InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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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 |
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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 | 106.596 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 | 2 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 | 2.2713 | RDKit |
| molecular_mass | 106.60 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 96-99 °C None | Legacy Database |
| cas-canonical-smile | ClCC(C)CC None | Legacy Database |
| cas-density | 0.8818 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IWAKWOFEHSYKSI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-2-methylbutane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.174999999999986 | RDKit |
