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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 Weight:
110.11199999999998 g/mol
Names and Synonyms:
Propargyl Acrylate
Prop-2-yn-1-yl acrylate
2-Propynyl acrylate
NSC 245495
Propargyl acrylate
2-Propyn-1-ol, acrylate
2-Propenoic acid, 2-propynyl ester
Acrylic acid, 2-propynyl ester
2-Propenoic acid, 2-propyn-1-yl ester
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCC#C)C=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WPBNLDNIZUGLJL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propargyl acrylate None | Legacy Database |
| LogP | 0.3488 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.11199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.036779432 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 | 2 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 | 29.98899999999999 | RDKit |
