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1-Propene, 1-Methoxy-
CAS: 7319-16-6 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7319-16-6
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
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
Identifiers:
SMILES:
CC=COC
InChI:
InChI=1S/C4H8O/c1-3-4-5-2/h3-4H,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 | 72.11 g/mol | Legacy Database |
| cas-boiling-point | 48.3-48.4 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O(C=CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-3-4-5-2/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QHMVQKOXILNZQR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Propene, 1-methoxy- None | Legacy Database |
| LogP | 1.1664 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.822999999999993 | RDKit |