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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 Mass:
84.07 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)
Key Properties
Boiling Point
203 °C
CAS Common Chemistry
Melting Point
78 °C
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 | 84.07 g/mol | CAS Common Chemistry |
| 84.07399999999998 g/mol | RDKit | |
| 84.021129368 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 | RDKit |
