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Pyruvic Acid
CAS: 127-17-3 | C3H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-17-3
Molecular Formula:
C3H4O3
Molecular Weight:
88.06199999999998 g/mol
Names and Synonyms:
Pyruvic Acid
Propanoic acid, 2-oxo-
Pyruvic acid
2-Oxopropanoic acid
Acetylformic acid
BTS
α-Ketopropionic acid
Pyroracemic acid
2-Oxopropionic acid
NSC 179
Identifiers:
SMILES:
CC(=O)C(=O)O
InChI:
InChI=1S/C3H4O3/c1-2(4)3(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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 88.06199999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 88.016043988 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| Physical Properties | LogP | -0.34000000000000014 | RDKit |
| molecular_mass | 88.06 g/mol | Legacy Database | |
| density | 1.22 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyruvic_acid | Legacy Database | |
| cas-boiling-point | 54 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)C(=O)C | Legacy Database | |
| cas-density | 1.2227 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) | Legacy Database | |
| cas-inchi-key | InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 13.8 °C | Legacy Database | |
| cas-name | Pyruvic acid | Legacy Database | |
| wikipedia-name | Pyruvic acid | Legacy Database | |
| Molar | Molar Refractivity | 18.3168 | RDKit |
