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Di-N-Propyl Ether
CAS: 111-43-3 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-43-3
Molecular Formula:
C6H14O
Molecular Mass:
102.18 g/mol
Names and Synonyms:
Di-N-Propyl Ether
Propane, 1,1′-oxybis-
Propyl ether
1,1′-Oxybis[propane]
Dipropyl ether
Di-n-propyl ether
Dipropyl oxide
4-Oxaheptane
n-Propyl ether
Identifiers:
SMILES:
CCCOCCC
InChI:
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
90 °C
CAS Common Chemistry
Melting Point
-126.1 °C
CAS Common Chemistry
Density
0.75 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 | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7466 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Di-n-propyl_ether | CAS Common Chemistry |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | O(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -126.1 °C | CAS Common Chemistry |
| Name | Propyl ether | CAS Common Chemistry |
| Di-n-propyl ether | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.823 | RDKit |
| Molar Refractivity | 31.400999999999982 | RDKit |
