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Vinyl Propionate
CAS: 105-38-4 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-38-4
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Vinyl Propionate
Propanoic acid, ethenyl ester
Propionic acid, vinyl ester
Vinyl propionate
Vinyl propanoate
NSC 5275
Identifiers:
SMILES:
C=COC(=O)CC
InChI:
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3
Key Properties
Boiling Point
91.2 °C
CAS Common Chemistry
Melting Point
-80 °C
CAS Common Chemistry
Density
0.91 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 | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9101 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vinyl_propionate | CAS Common Chemistry |
| Boiling Point | 91.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIWXSTHGICQLQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | Vinyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.0831 | RDKit |
| Molar Refractivity | 26.57999999999999 | RDKit |
