Back to Search
Molecule
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 Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
999-55-3
SMILES
C=CCOC(=O)C=C
InChI Key
QTECDUFMBMSHKR-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2
Names and Synonyms
- Allyl Acrylate Synonym
- 2-Propenoic acid, 2-propen-1-yl ester Synonym
- Acrylic acid, allyl ester Synonym
- 2-Propenoic acid, 2-propenyl ester Synonym
- Allyl alcohol, acrylate Synonym
- Allyl acrylate Synonym
- Allyl 2-propenoate Synonym
- NSC 20945 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9441 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC=C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QTECDUFMBMSHKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9016 | RDKit |
| 0.99 | chempirical lib | |
| Molar Refractivity | 31.352999999999987 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 | 122 °C @ 760 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 = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
