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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 Mass:
74.12 g/mol
Names and Synonyms:
Propane, 2-Methoxy-
Propane, 2-methoxy-
Ether, isopropyl methyl
Methyl isopropyl ether
Isopropyl methyl ether
2-Methoxypropane
Isopryl
Methyl iso-propyl ether
2-Propylmethyl ether
Identifiers:
SMILES:
COC(C)C
InChI:
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3
Key Properties
Boiling Point
30.7 °C
CAS Common Chemistry
Density
0.72 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 | 74.12 g/mol | CAS Common Chemistry |
| 74.123 g/mol | RDKit | |
| 74.07316494 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7237 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 30.7 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propane, 2-methoxy- | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.0412 | RDKit |
| Molar Refractivity | 22.144999999999992 | RDKit |
