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Isopropenyl Acetate
CAS: 108-22-5 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-22-5
Molecular Formula:
C5H8O2
Molecular Weight:
100.11699999999999 g/mol
Names and Synonyms:
Isopropenyl Acetate
Prop-1-en-2-yl acetate
NSC 8262
NSC 2197
2-Acetoxy-1-propene
1-Methylvinyl acetate
1-Acetoxy-1-methylethylene
2-Acetoxypropylene
2-Acetoxypropene
Acetic acid isopropenyl ester
Isopropenyl acetate
1-Propen-2-ol, acetate
1-Propen-2-ol, 2-acetate
Identifiers:
SMILES:
C=C(C)OC(C)=O
InChI:
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0831 | RDKit |
| molecular_mass | 100.12 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isopropenyl_acetate None | Legacy Database |
| cas-boiling-point | 97 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC(=C)C)C None | Legacy Database |
| cas-density | 0.9090 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HETCEOQFVDFGSY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -92.9 °C None | Legacy Database |
| cas-name | Isopropenyl acetate None | Legacy Database |
| wikipedia-name | Isopropenyl acetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.57999999999999 | RDKit |
