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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 Weight:
84.07399999999998 g/mol
Names and Synonyms:
Tetrolic Acid
2-Butynoic acid
Tetrolic acid
3-Methylpropiolic acid
1-Propynecarboxylic acid
Methylpropynoic acid
Methylacetylenecarboxylic acid
NSC 174116
Methylpropiolic acid
Identifiers:
SMILES:
CC#CC(=O)O
InChI:
InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.07399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.0943 | RDKit |
| molecular_mass | 84.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetrolic_acid None | Legacy Database |
| cas-boiling-point | 203 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C#CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=LUEHNHVFDCZTGL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 78 °C None | Legacy Database |
| cas-name | 2-Butynoic acid None | Legacy Database |
| wikipedia-name | Tetrolic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.085799999999995 | RDKit |
