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1-Hexanol
CAS: 111-27-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-27-3
Molecular Formula:
C6H14O
Molecular Weight:
102.17699999999999 g/mol
Names and Synonyms:
1-Hexanol
Hexan-1-ol
Kalcohl 0698
NSC 9254
Epal 6
n-Hexan-1-ol
Hexanol
1-Hexyl alcohol
Pentylcarbinol
n-Hexyl alcohol
1-Hydroxyhexane
n-Hexanol
Caproyl alcohol
Amylcarbinol
Hexyl alcohol
1-Hexanol
Identifiers:
SMILES:
CCCCCCO
InChI:
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
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 | 102.18 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Hexanol None | Legacy Database |
| cas-boiling-point | 157 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCCCCC None | Legacy Database |
| cas-density | 0.8153 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -44.6 °C None | Legacy Database |
| cas-name | 1-Hexanol None | Legacy Database |
| wikipedia-name | 1-Hexanol None | Legacy Database |
| LogP | 1.559 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.17699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.104465068 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 | 31.22779999999998 | RDKit |
