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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 Mass:
102.18 g/mol
Names and Synonyms:
1-Hexanol
1-Hexanol
Hexyl alcohol
Amylcarbinol
Caproyl alcohol
n-Hexanol
1-Hydroxyhexane
n-Hexyl alcohol
Pentylcarbinol
1-Hexyl alcohol
Hexanol
n-Hexan-1-ol
Epal 6
NSC 9254
Kalcohl 0698
Hexan-1-ol
Identifiers:
SMILES:
CCCCCCO
InChI:
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Key Properties
Boiling Point
157 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-44.6 °C
CAS Common Chemistry
Density
0.82 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.104465068 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8153 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Hexanol | CAS Common Chemistry |
| Boiling Point | 157 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.6 °C | CAS Common Chemistry |
| Name | 1-Hexanol | 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 | 1.559 | RDKit |
| Molar Refractivity | 31.22779999999998 | RDKit |
