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Molecule
4-Chloro-1-Butanol
CAS: 928-51-8 · C4H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 928-51-8
- Molecular Formula
- C4H9ClO
- Molecular Mass
- 108.57 g/mol
Identifiers
CAS Registry Number
928-51-8
SMILES
OCCCCCl
InChI Key
HXHGULXINZUGJX-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
Names and Synonyms
- 4-Chloro-1-Butanol Synonym
- 1-Butanol, 4-chloro- Synonym
- 4-Chloro-1-butanol Synonym
- Tetramethylene chlorohydrin Synonym
- 4-Chlorobutanol Synonym
- 4-Chloro-1-hydroxybutane Synonym
- ω-Chlorobutanol Synonym
- 1-Chloro-4-butanol Synonym
- NSC 10810 Synonym
- 2-(2-Chloroethyl)ethanol Synonym
- 4-Chlorobutyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.57 g/mol | CAS Common Chemistry |
| 108.56800000000001 g/mol | RDKit | |
| 108.568 g/mol | RDKit | |
| 108.565 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0883 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 108.034192588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 108.57 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClO.
