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Allyl Methyl Ether
CAS: 627-40-7 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-40-7
Molecular Formula:
C4H8O
Molecular Mass:
72.11 g/mol
Names and Synonyms:
Allyl Methyl Ether
1-Propene, 3-methoxy-
Ether, allyl methyl
3-Methoxy-1-propene
Allyl methyl ether
1-Methoxy-2-propene
Methyl allyl ether
3-Methoxypropene
4-Oxapent-1-ene
Methyl 2-propenyl ether
Identifiers:
SMILES:
C=CCOC
InChI:
InChI=1S/C4H8O/c1-3-4-5-2/h3H,1,4H2,2H3
Key Properties
Boiling Point
44 °C
CAS Common Chemistry
Density
0.76 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7569 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 44 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-3-4-5-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FASUFOTUSHAIHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.8188 | RDKit |
| Molar Refractivity | 22.072999999999993 | RDKit |
