Propionic acid CAS#: 79-09-4; ChemWhat Code: 28120

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NamePropionic acid
IUPAC Namepropanoic acid
Molecular StructureStructure of Propionic acid CAS 79-09-4
CAS Registry Number 79-09-4
EINECS Number201-176-3
MDL NumberMFCD00002756
Beilstein Registry NumberNo data available
Synonymspropionic acidn-Propanoic acidpropanoic Acidn-propionic acid
Molecular FormulaC3H6O2
Molecular Weight74.078
InChIInChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChI KeyXBDQKXXYIPTUBI-UHFFFAOYSA-N
Canonical SMILESCCC(=O)O
Patent Information
Patent IDTitlePublication Date
CN114163403Novel method for efficiently preparing 3-oxetanol2022
WO2022/258807CARBOXYLIC ACID LOADED SALT CARRIER AND THE METHOD FOR PRODUCING THEREOF2022

Physical Data

AppearanceColorless clear or yellowish liquid
Solubilityorganic solvents: soluble(lit.)
Flash Point88 ºC
Refractive indexn20/D 1.386(lit.)
SensitivityAir Sensitive & Hygroscopic
Melting Point, °C Solvent (Melting Point)
-21
21
252.54
-19.98
Boiling Point, °CPressure (Boiling Point), Torr
141.04760.014
141.5
140.9760.036
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °CComment (Refractive Index)
1.3758959.99
1.37458949.99
1.38358929.99
1.380858919.99Liquid
Density, g·cm-3Measurement Temperature, °CComment (Density)
0.95559.99Press = 0.1 MPa
0.98829.99Press = 0.1 MPa
0.9719139.99Liquid
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
Association with compoundwater-d224.84β-cyclodextrin
Association with compoundwater37.84β-cyclodextrin
Association with compoundwater44.84β-cyclodextrin
Association with compoundCD3ODChloroquine

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d12580
Chemical shifts, Spectrum13Cchloroform-d12520
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum1Hchloroform-d124.84301
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bands, Spectrumpotassium bromide
Spectrumpotassium bromide
ATR (attenuated total reflectance), Intensity of IR bands, Bands
Bands, Spectrum24.99
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
SpectrumN,N-dimethyl-formamide
Vacuum-UV spectrum, Spectrumneat (no solvent, gas phase)210.501, 171.701, 159.507, 143.667, 146.105, 133.303
SpectrumH2O230 – 290 nm
Spectrum230 – 290 nm, unverduennt.232, 290

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Propionic acid CAS# 79-09-4
Route of Synthesis (ROS) of Propionic acid CAS# 79-09-4
ConditionsYield
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)flamecorrosionexclamation-mark
SignalDanger
GHS Hazard StatementsH226 (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 CodesP210, 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

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight74.0794
logP0.173
HBA2
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)37.3
Rotatable Bond (RotB)1
Matching Veber Rules2
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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