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(2E)-1-Chloro-2-Butene
CAS: 4894-61-5 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4894-61-5
Molecular Formula:
C4H7Cl
Molecular Weight:
90.553 g/mol
Names and Synonyms:
(2E)-1-Chloro-2-Butene
Common Name
(E)-1-Chlorobut-2-ene
Synonym
trans-4-Chloro-2-butene
Synonym
(E)-2-Butenyl chloride
Synonym
(E)-Crotyl chloride
Synonym
trans-But-2-enyl chloride
Synonym
(E)-1-Chloro-2-butene
Synonym
trans-1-Chloro-2-butene
Synonym
trans-γ-Methallyl chloride
Synonym
trans-Crotyl chloride
Synonym
(2E)-1-Chloro-2-butene
Synonym
2-Butene, 1-chloro-, trans-
Synonym
2-Butene, 1-chloro-, (E)-
Synonym
2-Butene, 1-chloro-, (2E)-
Synonym
Identifiers:
SMILES:
C/C=C/CCl
InChI:
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi-key | InChIKey=YTKRILODNOEEPX-NSCUHMNNSA-N None | Legacy Database |
| cas-name | (2E)-1-Chloro-2-butene None | Legacy Database |
| LogP | 1.8013 | RDKit |
| cas-inchi | InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+ None | Legacy Database |
| molecular_mass | 90.55 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 85 °C None | Legacy Database |
| cas-canonical-smile | ClCC=CC None | Legacy Database |
| cas-density | 0.9295 g/cm3 @ Temp: 20 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.553 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.53399999999999 | RDKit |