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Vinyl Acetate
CAS: 108-05-4 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-05-4
Molecular Formula:
C4H6O2
Molecular Weight:
86.08999999999999 g/mol
Names and Synonyms:
Vinyl Acetate
Common Name
GC Fuji Varnish
Synonym
SN 12T
Synonym
Acetic acid, ethenyl ester
Synonym
NSC 8404
Synonym
Acetoxyethene
Synonym
Acetoxyethylene
Synonym
1-Acetoxyethylene
Synonym
Vinyl acetate
Synonym
Vinyl A monomer
Synonym
Ethenyl acetate
Synonym
Acetic acid vinyl ester
Synonym
Acetic acid ethenyl ester
Synonym
Identifiers:
SMILES:
C=COC(C)=O
InChI:
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
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 | 86.09 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Vinyl_acetate None | Legacy Database |
| cas-boiling-point | 72.7 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC=C)C None | Legacy Database |
| cas-density | 0.932 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -93.2 °C None | Legacy Database |
| cas-name | Vinyl acetate None | Legacy Database |
| wikipedia-name | Vinyl acetate None | Legacy Database |
| LogP | 0.693 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.962999999999994 | RDKit |