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Molecule
5-Chloro-1-Pentanol
CAS: 5259-98-3 · C5H11ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5259-98-3
- Molecular Formula
- C5H11ClO
- Molecular Mass
- 122.60 g/mol
Identifiers
CAS Registry Number
5259-98-3
SMILES
OCCCCCCl
InChI Key
DCBJCKDOZLTTDW-UHFFFAOYSA-N
InChI
InChI=1S/C5H11ClO/c6-4-2-1-3-5-7/h7H,1-5H2
Names and Synonyms
- 5-Chloro-1-Pentanol Synonym
- 1-Pentanol, 5-chloro- Synonym
- 5-Chloro-1-pentanol Synonym
- Pentamethylene chlorohydrin Synonym
- 5-Chloropentanol Synonym
- ω-Chloropentanol Synonym
- NSC 1107 Synonym
- 1-Chloro-5-pentanol 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 | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0436 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C5H11ClO/c6-4-2-1-3-5-7/h7H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DCBJCKDOZLTTDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-1-pentanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3878 | RDKit |
| Molar Refractivity | 31.656799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 122.049842652 g/mol | RDKit |
| Boiling Point | 112 °C @ 12 Torr | CAS Common Chemistry |
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
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 = 122.60 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11ClO.
