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Molecule
1-Chloro-4-Methoxybutane
CAS: 17913-18-7 · C5H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17913-18-7
- Molecular Formula
- C5H11ClO
- Molecular Mass
- 122.60 g/mol
Identifiers
CAS Registry Number
17913-18-7
SMILES
COCCCCCl
InChI Key
DFLRARJQZRCCKN-UHFFFAOYSA-N
InChI
InChI=1S/C5H11ClO/c1-7-5-3-2-4-6/h2-5H2,1H3
Names and Synonyms
- 1-Chloro-4-Methoxybutane Synonym
- Butane, 1-chloro-4-methoxy- Synonym
- Ether, 4-chlorobutyl methyl Synonym
- 1-Chloro-4-methoxybutane Synonym
- 4-Chlorobutyl methyl ether Synonym
- 4-Methoxy-1-chlorobutane Synonym
- δ-Chlorobutyl methyl ether Synonym
- 4-Methoxybutyl chloride Synonym
- Methyl 4-chlorobutyl ether Synonym
- NSC 83550 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.60 g/mol | CAS Common Chemistry |
| 122.59500000000001 g/mol | RDKit | |
| 122.595 g/mol | RDKit | |
| 122.592 g/mol | chempirical lib | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9875 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 142.5-142.8 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11ClO/c1-7-5-3-2-4-6/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFLRARJQZRCCKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-methoxybutane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.6518 | RDKit |
| Molar Refractivity | 31.829999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.049842652 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 122.60 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11ClO.
