Back to Search
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
Toxi-Check
Adofeed
Propcorn
Propkorn
Antischim B
MonoProp
Luprosil
Ethanecarboxylic acid
Pseudoacetic acid
Prozoin
Methylacetic acid
Metacetonic acid
Ethylformic acid
Carboxyethane
Propionic acid
Propanoic acid
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.481 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.9268 | RDKit |
