Back to Search
Molecule
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
Identifiers
CAS Registry Number
14861-06-4
SMILES
C=COC(=O)C=CC
InChI Key
IYNRVIKPUTZSOR-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-3-5-6(7)8-4-2/h3-5H,2H2,1H3
Names and Synonyms
- Vinyl Crotonate Common Name
- 2-Butenoic acid, ethenyl ester Synonym
- Crotonic acid, vinyl ester Synonym
- Vinyl 2-butenoate Synonym
- Vinyl crotonate Synonym
- NSC 5215 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999997 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8358 g/cm3 @ 20 °C | 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 |
| 1.2492 | RDKit | |
| Molar Refractivity | 31.102999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 47 °C @ 28 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 112.13 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
