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Methyl 2-Propen-1-Yl Carbonate
CAS: 35466-83-2 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35466-83-2
Molecular Formula:
C5H8O3
Molecular Weight:
116.11599999999999 g/mol
Names and Synonyms:
Methyl 2-Propen-1-Yl Carbonate
Carbonic acid, methyl 2-propen-1-yl ester
Carbonic acid, methyl 2-propenyl ester
Methyl 2-propen-1-yl carbonate
Allyl methyl carbonate
Methyl allyl carbonate
Methyl 2-propenyl carbonate
Ally methyl carbonate
Identifiers:
SMILES:
C=CCOC(=O)OC
InChI:
InChI=1S/C5H8O3/c1-3-4-8-5(6)7-2/h3H,1,4H2,2H3
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 | 116.12 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 38 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)OCC=C None | Legacy Database |
| cas-density | 1.0261 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-3-4-8-5(6)7-2/h3H,1,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YHLVIDQQTOMBGN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 2-propen-1-yl carbonate None | Legacy Database |
| LogP | 0.9554 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.55399999999999 | RDKit |
