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1-Chloro-4-Methoxybutane
CAS: 17913-18-7 | C5H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17913-18-7
Molecular Formula:
C5H11ClO
Molecular Mass:
122.60 g/mol
Names and Synonyms:
1-Chloro-4-Methoxybutane
Butane, 1-chloro-4-methoxy-
Ether, 4-chlorobutyl methyl
1-Chloro-4-methoxybutane
4-Chlorobutyl methyl ether
4-Methoxy-1-chlorobutane
δ-Chlorobutyl methyl ether
4-Methoxybutyl chloride
Methyl 4-chlorobutyl ether
NSC 83550
Identifiers:
SMILES:
COCCCCCl
InChI:
InChI=1S/C5H11ClO/c1-7-5-3-2-4-6/h2-5H2,1H3
Key Properties
Boiling Point
142.5-142.8 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.60 g/mol | CAS Common Chemistry |
| 122.59500000000001 g/mol | RDKit | |
| 122.049842652 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9875 g/cm3 @ Temp: 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 | RDKit |
