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Propionic Acid
CAS: 79-09-4 | C3H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-09-4
Molecular Formula:
C3H6O2
Molecular Weight:
74.079 g/mol
Names and Synonyms:
Propionic Acid
Common Name
Toxi-Check
Synonym
Adofeed
Synonym
Propcorn
Synonym
Propkorn
Synonym
Antischim B
Synonym
MonoProp
Synonym
Luprosil
Synonym
Ethanecarboxylic acid
Synonym
Pseudoacetic acid
Synonym
Prozoin
Synonym
Methylacetic acid
Synonym
Metacetonic acid
Synonym
Ethylformic acid
Synonym
Carboxyethane
Synonym
Propionic acid
Synonym
Propanoic acid
Synonym
Identifiers:
SMILES:
CCC(=O)O
InChI:
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.08 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Propionic_acid None | Legacy Database |
| cas-boiling-point | 141.1 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CC None | Legacy Database |
| cas-density | 0.9930 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -20.7 °C None | Legacy Database |
| cas-name | Propionic acid None | Legacy Database |
| wikipedia-name | Propionic acid None | Legacy Database |
| LogP | 0.481 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.079 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.9268 | RDKit |