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Molecule
1-Chloro-3-Methyl-2-Butene
CAS: 503-60-6 · C5H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503-60-6
- Molecular Formula
- C5H9Cl
- Molecular Mass
- 104.58 g/mol
Identifiers
CAS Registry Number
503-60-6
SMILES
CC(C)=CCCl
InChI Key
JKXQKGNGJVZKFA-UHFFFAOYSA-N
InChI
InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
Names and Synonyms
- 1-Chloro-3-Methyl-2-Butene Synonym
- 2-Butene, 1-chloro-3-methyl- Synonym
- 1-Chloro-3-methyl-2-butene Synonym
- Prenyl chloride Synonym
- 2-Methyl-4-chloro-2-butene Synonym
- γ,γ-Dimethylallyl chloride Synonym
- 3,3-Dimethylallyl chloride Synonym
- 3-Methyl-2-butenyl chloride Synonym
- 4-Chloro-2-methyl-2-butene Synonym
- 3-Methylcrotyl chloride Synonym
- 1,1-Dimethyl-3-chloro-1-propene Synonym
- Isoprenyl chloride Synonym
- 3-Methyl-1-chloro-2-butene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.58 g/mol | CAS Common Chemistry |
| 104.58000000000001 g/mol | RDKit | |
| 104.577 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9273 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKXQKGNGJVZKFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3-methyl-2-butene | 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 | 2.1914 | RDKit |
| 2.41 | chempirical lib | |
| Molar Refractivity | 30.150999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 104.039277968 g/mol | RDKit |
| Boiling Point | 109 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 104.58 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
