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Molecule
1-Propene, 1-Methoxy-
CAS: 7319-16-6 · C4H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7319-16-6
- Molecular Formula
- C4H8O
- Molecular Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
7319-16-6
SMILES
CC=COC
InChI Key
QHMVQKOXILNZQR-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-3-4-5-2/h3-4H,1-2H3
Names and Synonyms
- 1-Propene, 1-Methoxy- Synonym
- 1-Propene, 1-methoxy- Synonym
- Ether, methyl propenyl Synonym
- Methyl 1-propenyl ether Synonym
- 1-Methoxypropene Synonym
- 1-Methoxy-1-propene Synonym
- Methyl propenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| Canonical SMILES | O(C=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-3-4-5-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHMVQKOXILNZQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propene, 1-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 | 1.1664 | RDKit |
| 1.16 | chempirical lib | |
| Molar Refractivity | 21.822999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
| Boiling Point | 48.3-48.4 °C @ 760 Torr | CAS Common Chemistry |
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 = 72.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
