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1-Chloro-3-Methyl-2-Butene
CAS: 503-60-6 | C5H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-60-6
Molecular Formula:
C5H9Cl
Molecular Weight:
104.58000000000001 g/mol
Names and Synonyms:
1-Chloro-3-Methyl-2-Butene
2-Butene, 1-chloro-3-methyl-
1-Chloro-3-methyl-2-butene
Prenyl chloride
2-Methyl-4-chloro-2-butene
γ,γ-Dimethylallyl chloride
3,3-Dimethylallyl chloride
3-Methyl-2-butenyl chloride
4-Chloro-2-methyl-2-butene
3-Methylcrotyl chloride
1,1-Dimethyl-3-chloro-1-propene
Isoprenyl chloride
3-Methyl-1-chloro-2-butene
Identifiers:
SMILES:
CC(C)=CCCl
InChI:
InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
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 | 104.58000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.039277968 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 | 2.1914 | RDKit |
| molecular_mass | 104.58 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 109 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCC=C(C)C None | Legacy Database |
| cas-density | 0.9273 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JKXQKGNGJVZKFA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-3-methyl-2-butene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.150999999999986 | RDKit |
