Back to Search
Molecule
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 Mass
- 106.60 g/mol
Identifiers
CAS Registry Number
616-13-7
SMILES
CCC(C)CCl
InChI Key
IWAKWOFEHSYKSI-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
Names and Synonyms
- 1-Chloro-2-Methylbutane Synonym
- Butane, 1-chloro-2-methyl- Synonym
- 1-Chloro-2-methylbutane Synonym
- 2-Methylbutyl chloride Synonym
- (±)-1-Chloro-2-methylbutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.60 g/mol | CAS Common Chemistry |
| 106.596 g/mol | RDKit | |
| 106.593 g/mol | chempirical lib | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8818 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 96-99 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWAKWOFEHSYKSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-methylbutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2713 | RDKit |
| Molar Refractivity | 30.174999999999986 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
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.
External Resources
Convert
Quick conversion
MW = 106.60 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11Cl.
