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5-Chloro-1-Pentanol
CAS: 5259-98-3 | C5H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5259-98-3
Molecular Formula:
C5H11ClO
Molecular Weight:
122.59500000000001 g/mol
Names and Synonyms:
5-Chloro-1-Pentanol
1-Pentanol, 5-chloro-
5-Chloro-1-pentanol
Pentamethylene chlorohydrin
5-Chloropentanol
ω-Chloropentanol
NSC 1107
1-Chloro-5-pentanol
Identifiers:
SMILES:
OCCCCCCl
InChI:
InChI=1S/C5H11ClO/c6-4-2-1-3-5-7/h7H,1-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 122.60 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 112 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | ClCCCCCO None | Legacy Database |
| cas-density | 1.0436 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11ClO/c6-4-2-1-3-5-7/h7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DCBJCKDOZLTTDW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloro-1-pentanol None | Legacy Database |
| LogP | 1.3878 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.59500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.049842652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.656799999999986 | RDKit |
