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4-Chloro-1-Butanol
CAS: 928-51-8 | C4H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928-51-8
Molecular Formula:
C4H9ClO
Molecular Mass:
108.57 g/mol
Names and Synonyms:
4-Chloro-1-Butanol
1-Butanol, 4-chloro-
4-Chloro-1-butanol
Tetramethylene chlorohydrin
4-Chlorobutanol
4-Chloro-1-hydroxybutane
ω-Chlorobutanol
1-Chloro-4-butanol
NSC 10810
2-(2-Chloroethyl)ethanol
4-Chlorobutyl alcohol
Identifiers:
SMILES:
OCCCCCl
InChI:
InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
Key Properties
Boiling Point
84-85 °C
CAS Common Chemistry
Density
1.09 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 | 108.57 g/mol | CAS Common Chemistry |
| 108.56800000000001 g/mol | RDKit | |
| 108.034192588 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0883 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 84-85 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HXHGULXINZUGJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.9977 | RDKit |
| Molar Refractivity | 27.03979999999999 | RDKit |
