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Molecule
Tetrolic Acid
CAS: 590-93-2 · C4H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590-93-2
- Molecular Formula
- C4H4O2
- Molecular Mass
- 84.07 g/mol
Identifiers
CAS Registry Number
590-93-2
SMILES
CC#CC(=O)O
InChI Key
LUEHNHVFDCZTGL-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)
Names and Synonyms
- Tetrolic Acid Synonym
- 2-Butynoic acid Synonym
- Tetrolic acid Synonym
- 3-Methylpropiolic acid Synonym
- 1-Propynecarboxylic acid Synonym
- Methylpropynoic acid Synonym
- Methylacetylenecarboxylic acid Synonym
- NSC 174116 Synonym
- Methylpropiolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.07 g/mol | CAS Common Chemistry |
| 84.07399999999998 g/mol | RDKit | |
| 84.074 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrolic_acid | CAS Common Chemistry |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C#CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LUEHNHVFDCZTGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 2-Butynoic acid | CAS Common Chemistry |
| Tetrolic acid | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 0.0943 | RDKit |
| Molar Refractivity | 21.085799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 84.021129368 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 = 84.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O2.
