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Molecule
Acetylenedicarboxylic Acid
CAS: 142-45-0 · C4H2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-45-0
- Molecular Formula
- C4H2O4
- Molecular Mass
- 114.06 g/mol
Identifiers
CAS Registry Number
142-45-0
SMILES
O=C(O)C#CC(=O)O
InChI Key
YTIVTFGABIZHHX-UHFFFAOYSA-N
InChI
InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
Names and Synonyms
- Acetylenedicarboxylic Acid Common Name
- 2-Butynedioic acid Synonym
- Acetylenedicarboxylic acid Synonym
- Butynedioic acid Synonym
- 2-Butyne-1,4-dioic acid Synonym
- NSC 1903 Synonym
- NSC 631597 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.06 g/mol | CAS Common Chemistry |
| 114.05599999999998 g/mol | RDKit | |
| 114.056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylenedicarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C#CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YTIVTFGABIZHHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | 2-Butynedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -0.8409999999999997 | RDKit |
| -0.841 | RDKit | |
| Molar Refractivity | 23.047599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.99530854400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 114.06 g/mol. Edit any field — others recompute live.
