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Molecule
Propargyl Acrylate
CAS: 10477-47-1 · C6H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10477-47-1
- Molecular Formula
- C6H6O2
- Molecular Mass
- 110.11 g/mol
Identifiers
CAS Registry Number
10477-47-1
SMILES
C#CCOC(=O)C=C
InChI Key
WPBNLDNIZUGLJL-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2
Names and Synonyms
- Propargyl Acrylate Common Name
- 2-Propenoic acid, 2-propyn-1-yl ester Synonym
- Acrylic acid, 2-propynyl ester Synonym
- 2-Propenoic acid, 2-propynyl ester Synonym
- 2-Propyn-1-ol, acrylate Synonym
- Propargyl acrylate Synonym
- NSC 245495 Synonym
- 2-Propynyl acrylate Synonym
- Prop-2-yn-1-yl acrylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.11 g/mol | CAS Common Chemistry |
| 110.11199999999998 g/mol | RDKit | |
| 110.112 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 110.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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
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MW = 110.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O2.
