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Hexyl Methyl Ether
CAS: 4747-07-3 | C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4747-07-3
Molecular Formula:
C7H16O
Molecular Weight:
116.204 g/mol
Names and Synonyms:
Hexyl Methyl Ether
Hexane, 1-methoxy-
Ether, hexyl methyl
1-Methoxyhexane
Hexyl methyl ether
Methyl hexyl ether
n-Hexyl methyl ether
Diola (fragrance)
Diola
Identifiers:
SMILES:
CCCCCCOC
InChI:
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
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 | 116.20 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| cas-boiling-point | 126.1 °C None | Legacy Database |
| cas-canonical-smile | O(C)CCCCCC None | Legacy Database |
| cas-density | 0.7997 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ICBJCVRQDSQPGI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Hexyl methyl ether None | Legacy Database |
| LogP | 2.2131 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.204 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.017999999999994 | RDKit |
