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Molecule
Di-N-Propyl Ether
CAS: 111-43-3 · C6H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-43-3
- Molecular Formula
- C6H14O
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
111-43-3
SMILES
CCCOCCC
InChI Key
POLCUAVZOMRGSN-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Di-N-Propyl Ether Common Name
- Propane, 1,1′-oxybis- Synonym
- Propyl ether Synonym
- 1,1′-Oxybis[propane] Synonym
- Dipropyl ether Synonym
- Di-n-propyl ether Synonym
- Dipropyl oxide Synonym
- 4-Oxaheptane Synonym
- n-Propyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7466 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.104465068 g/mol | RDKit |
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
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MW = 102.18 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O.
