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Methoxypropane
CAS: 557-17-5 | C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-17-5
Molecular Formula:
C4H10O
Molecular Weight:
74.12299999999999 g/mol
Names and Synonyms:
Methoxypropane
Synonym
Propane, 1-methoxy-
Synonym
Propyl methyl ether
Synonym
Ether, methyl propyl
Synonym
Methyl propyl ether
Synonym
Methyl n-propyl ether
Synonym
Metopryl
Synonym
Neothyl
Synonym
1-Methoxypropane
Synonym
α-Methoxypropane
Synonym
Identifiers:
SMILES:
CCCOC
InChI:
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3
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 | 74.12 g/mol | Legacy Database |
| density | 0.74 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methoxypropane None | Legacy Database |
| cas-boiling-point | 39.1 °C None | Legacy Database |
| cas-canonical-smile | O(C)CCC None | Legacy Database |
| cas-density | 0.7356 g/cm3 @ Temp: 13 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl propyl ether None | Legacy Database |
| wikipedia-name | Methoxypropane None | Legacy Database |
| LogP | 1.0428 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.12299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 22.166999999999994 | RDKit |