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Propargyl Acrylate
CAS: 10477-47-1 | C6H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10477-47-1
Molecular Formula:
C6H6O2
Molecular Mass:
110.11 g/mol
Names and Synonyms:
Propargyl Acrylate
2-Propenoic acid, 2-propyn-1-yl ester
Acrylic acid, 2-propynyl ester
2-Propenoic acid, 2-propynyl ester
2-Propyn-1-ol, acrylate
Propargyl acrylate
NSC 245495
2-Propynyl acrylate
Prop-2-yn-1-yl acrylate
Identifiers:
SMILES:
C#CCOC(=O)C=C
InChI:
InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999998 g/mol | RDKit | |
| 110.036779432 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC#C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WPBNLDNIZUGLJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propargyl acrylate | 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 | 0.3488 | RDKit |
| Molar Refractivity | 29.98899999999999 | RDKit |
