Back to Search
Molecule
6-Chloro-1-Hexanol
CAS: 2009-83-8 · C6H13ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2009-83-8
- Molecular Formula
- C6H13ClO
- Molecular Mass
- 136.62 g/mol
Identifiers
CAS Registry Number
2009-83-8
SMILES
OCCCCCCCl
InChI Key
JNTPTNNCGDAGEJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2
Names and Synonyms
- 6-Chloro-1-Hexanol Systematic Name
- 1-Hexanol, 6-chloro- Synonym
- 6-Chloro-1-hexanol Synonym
- 1-Chloro-6-hexanol Synonym
- 6-Chlorohexanol Synonym
- Hexamethylene chlorohydrin Synonym
- ω-Chlorohexanol Synonym
- 1-Chloro-6-hydroxyhexane Synonym
- NSC 3700 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.62 g/mol | CAS Common Chemistry |
| 136.622 g/mol | RDKit | |
| 136.619 g/mol | chempirical lib | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0241 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JNTPTNNCGDAGEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | 6-Chloro-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7779 | RDKit |
| Molar Refractivity | 36.2738 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 136.065492716 g/mol | RDKit |
| Boiling Point | 102.7 °C @ 11 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 136.62 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
