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Molecule
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
Identifiers
CAS Registry Number
598-53-8
SMILES
COC(C)C
InChI Key
RMGHERXMTMUMMV-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.12 g/mol | CAS Common Chemistry |
| 74.123 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7237 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 74.12 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O.
