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Propiolic Acid
CAS: 471-25-0 | C3H2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
471-25-0
Molecular Formula:
C3H2O2
Molecular Weight:
70.047 g/mol
Names and Synonyms:
Propiolic Acid
Common Name
NSC 16152
Synonym
2-Propyne-1-carboxylic acid
Synonym
Acetylenemonocarboxylic acid
Synonym
Carboxyacetylene
Synonym
Propynoic acid
Synonym
Propargylic acid
Synonym
Acetylenecarboxylic acid
Synonym
Propiolic acid
Synonym
2-Propynoic acid
Synonym
Identifiers:
SMILES:
C#CC(=O)O
InChI:
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
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 | 70.05 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propiolic_acid None | Legacy Database |
| cas-boiling-point | 57 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C#C None | Legacy Database |
| cas-density | 1.1435 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 9 °C None | Legacy Database |
| cas-name | Propiolic acid None | Legacy Database |
| wikipedia-name | Propiolic acid None | Legacy Database |
| LogP | -0.2958 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.047 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.005479304 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.4688 | RDKit |