Propionic acid CAS#: 79-09-4; ChemWhat Code: 28120
Identification
| Product Name | Propionic acid |
| IUPAC Name | propanoic acid |
| Molecular Structure |  |
| CAS Registry Number | 79-09-4 |
| EINECS Number | 201-176-3 |
| MDL Number | MFCD00002756 |
| Beilstein Registry Number | No data available |
| Synonyms | propionic acidn-Propanoic acidpropanoic Acidn-propionic acid |
| Molecular Formula | C3H6O2 |
| Molecular Weight | 74.078 |
| InChI | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) |
| InChI Key | XBDQKXXYIPTUBI-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN114163403 | Novel method for efficiently preparing 3-oxetanol | 2022 |
| WO2022/258807 | CARBOXYLIC ACID LOADED SALT CARRIER AND THE METHOD FOR PRODUCING THEREOF | 2022 |
Physical Data
| Appearance | Colorless clear or yellowish liquid |
| Solubility | organic solvents: soluble(lit.) |
| Flash Point | 88 ºC |
| Refractive index | n20/D 1.386(lit.) |
| Sensitivity | Air Sensitive & Hygroscopic |
| Melting Point, °C | Solvent (Melting Point) |
| -21 | |
| 21 | |
| 252.54 | |
| -19.98 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 141.04 | 760.014 |
| 141.5 | |
| 140.9 | 760.036 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C | Comment (Refractive Index) |
| 1.37 | 589 | 59.99 | |
| 1.374 | 589 | 49.99 | |
| 1.383 | 589 | 29.99 | |
| 1.3808 | 589 | 19.99 | Liquid |
| Density, g·cm-3 | Measurement Temperature, °C | Comment (Density) |
| 0.955 | 59.99 | Press = 0.1 MPa |
| 0.988 | 29.99 | Press = 0.1 MPa |
| 0.97191 | 39.99 | Liquid |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Association with compound | water-d2 | 24.84 | β-cyclodextrin |
| Association with compound | water | 37.84 | β-cyclodextrin |
| Association with compound | water | 44.84 | β-cyclodextrin |
| Association with compound | CD3OD | Chloroquine |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 25 | 80 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 25 | 20 |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 24.84 | 301 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands, Spectrum | potassium bromide | |
| Spectrum | potassium bromide | |
| ATR (attenuated total reflectance), Intensity of IR bands, Bands | ||
| Bands, Spectrum | 24.99 |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), IT (ion trap), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | N,N-dimethyl-formamide | ||
| Vacuum-UV spectrum, Spectrum | neat (no solvent, gas phase) | 210.501, 171.701, 159.507, 143.667, 146.105, 133.303 | |
| Spectrum | H2O | 230 – 290 nm | |
| Spectrum | 230 – 290 nm, unverduennt. | 232, 290 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With bromine; triethylamine; triphenylphosphine In benzene for 48h; Heating; | 98% |
| Stage #1: propionic acid With diatomite earth(at)IL/ZrCl4 (Lewis acidic ionic liquid immobilized on diatomite earth) In toluene for 0.0833333h; Green chemistry; Stage #2: benzylamine In toluene at 20℃; for 0.166667h; Sonication; Green chemistry; | 95% |
| With 1-tert-butoxy-2-tert-butoxycarbonyl-1,2-dihydroisoquinoline In dichloromethane at 20℃; for 24h; | 93% |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H226 (19.76%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (17.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (17.98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 74.0794 |
| logP | 0.173 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 37.3 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Pharmaceuticals |
| animal waste treatment |
| deactivating a SARS-CoV-2 virus |
| deactivating a virus in combination with isomayl hexanoates |
| decontaminating the waste |
| promoting gut health in combination isomayl hexanoates |
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| Ulcho Biochemical Ltd | http://www.ulcho.com/ |
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