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Allyl Acrylate
CAS: 999-55-3 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
999-55-3
Molecular Formula:
C6H8O2
Molecular Weight:
112.12799999999999 g/mol
Names and Synonyms:
Allyl Acrylate
2-Propenoic acid, 2-propen-1-yl ester
Acrylic acid, allyl ester
2-Propenoic acid, 2-propenyl ester
Allyl alcohol, acrylate
Allyl acrylate
Allyl 2-propenoate
NSC 20945
Identifiers:
SMILES:
C=CCOC(=O)C=C
InChI:
InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2
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 | 112.13 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 122 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC=C)C=C None | Legacy Database |
| cas-density | 0.9441 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QTECDUFMBMSHKR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Allyl acrylate None | Legacy Database |
| LogP | 0.9016 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.12799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 31.352999999999987 | RDKit |
