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Molecule
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
Identifiers
CAS Registry Number
471-25-0
SMILES
C#CC(=O)O
InChI Key
UORVCLMRJXCDCP-UHFFFAOYSA-N
InChI
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
Names and Synonyms
- Propiolic Acid Common Name
- 2-Propynoic acid Synonym
- Propiolic acid Synonym
- Acetylenecarboxylic acid Synonym
- Propargylic acid Synonym
- Propynoic acid Synonym
- Carboxyacetylene Synonym
- Acetylenemonocarboxylic acid Synonym
- 2-Propyne-1-carboxylic acid Synonym
- NSC 16152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.05 g/mol | CAS Common Chemistry |
| 70.047 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1435 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 70.005479304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 70.05 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
