Back to Search
Propane, 2-Methoxy-
CAS: 598-53-8 | C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-53-8
Molecular Formula:
C4H10O
Molecular Weight:
74.123 g/mol
Names and Synonyms:
Propane, 2-Methoxy-
Synonym
Propane, 2-methoxy-
Synonym
Ether, isopropyl methyl
Synonym
Methyl isopropyl ether
Synonym
Isopropyl methyl ether
Synonym
2-Methoxypropane
Synonym
Isopryl
Synonym
Methyl iso-propyl ether
Synonym
2-Propylmethyl ether
Synonym
Identifiers:
SMILES:
COC(C)C
InChI:
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.123 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0412 | RDKit |
| molecular_mass | 74.12 g/mol | Legacy Database |
| density | 0.72 g/cm³ | Legacy Database |
| cas-boiling-point | 30.7 °C None | Legacy Database |
| cas-canonical-smile | O(C)C(C)C None | Legacy Database |
| cas-density | 0.7237 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propane, 2-methoxy- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.144999999999992 | RDKit |