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Methallyl Acetate
CAS: 820-71-3 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
820-71-3
Molecular Formula:
C6H10O2
Molecular Weight:
114.14399999999998 g/mol
Names and Synonyms:
Methallyl Acetate
2-Propen-1-ol, 2-methyl-, 1-acetate
2-Propen-1-ol, 2-methyl-, acetate
β-Methallyl acetate
2-Methylallyl acetate
1-Acetoxy-2-methyl-2-propene
Methallyl acetate
3-Acetoxy-2-methylprop-1-ene
2-Methyl-2-propen-1-ol acetate
Acetic acid 2-methyl-2-propenyl ester
2-Methyl-2-propenyl acetate
Acetic acid methallyl ester
Identifiers:
SMILES:
C=C(C)COC(C)=O
InChI:
InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3
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 |
|---|---|---|
| cas-boiling-point | 124 °C None | Legacy Database |
| molecular_mass | 114.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC(=C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IVKYUXHYUAMPMT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methallyl acetate None | Legacy Database |
| LogP | 1.1256 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.44699999999999 | RDKit |
