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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 Mass:
70.05 g/mol
Names and Synonyms:
Propiolic Acid
2-Propynoic acid
Propiolic acid
Acetylenecarboxylic acid
Propargylic acid
Propynoic acid
Carboxyacetylene
Acetylenemonocarboxylic acid
2-Propyne-1-carboxylic acid
NSC 16152
Identifiers:
SMILES:
C#CC(=O)O
InChI:
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
Key Properties
Boiling Point
57 °C
CAS Common Chemistry
Melting Point
9 °C
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
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 | 70.05 g/mol | CAS Common Chemistry |
| 70.047 g/mol | RDKit | |
| 70.005479304 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1435 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propiolic_acid | CAS Common Chemistry |
| Boiling Point | 57 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C#C | CAS Common Chemistry |
| InChI | InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Propiolic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.2958 | RDKit |
| Molar Refractivity | 16.4688 | RDKit |
