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Vinyl Crotonate
CAS: 14861-06-4 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14861-06-4
Molecular Formula:
C6H8O2
Molecular Mass:
112.13 g/mol
Names and Synonyms:
Vinyl Crotonate
2-Butenoic acid, ethenyl ester
Crotonic acid, vinyl ester
Vinyl 2-butenoate
Vinyl crotonate
NSC 5215
Identifiers:
SMILES:
C=COC(=O)C=CC
InChI:
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3
Key Properties
Boiling Point
47 °C @ Press: 28 Torr
CAS Common Chemistry
Density
0.84 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 | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999997 g/mol | RDKit | |
| 112.052429496 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8358 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 47 °C @ Press: 28 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYNRVIKPUTZSOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinyl crotonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.2491999999999999 | RDKit |
| Molar Refractivity | 31.102999999999987 | RDKit |
