Propionaldehyde
PubChem CID: 527
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| Compound Synonyms | Propionaldehyde, propanal, 123-38-6, Propanaldehyde, Propaldehyde, Methylacetaldehyde, n-Propanal, Propylaldehyde, Propional, Propionic aldehyde, Propylic aldehyde, 1-Propanal, Propyl aldehyde, Aldehyde propionique, n-Propionaldehyde, 1-Propanone, Propanalaldehyde, Proprionaldehyde, FEMA No. 2923, FEMA Number 2923, Propionaldehyde (natural), NCI-C61029, NSC 6493, CCRIS 2917, HSDB 1193, C2H5CHO, UNII-AMJ2B4M67V, EINECS 204-623-0, AMJ2B4M67V, MFCD00007020, DTXSID2021658, CHEBI:17153, AI3-16114, NSC-6493, DTXCID001658, EC 204-623-0, UN 1275, Propionaldehyde (>80%), Propionaldehyd, methyl acetaldehyde, 25722-18-3, Aldehyde propionique [French], UN1275, proprionaldhyde, propion aldehyde, Ethylcarboxyaldehyde, Propionaldehyde, 97%, ETHYLCARBOXALDEHYDE, WLN: VH2, PROPIONALDEHYDE [MI], Pesticide Code: 202400, PROPIONALDEHYDE [FCC], PROPIONALDEHYDE [FHFI], PROPIONALDEHYDE [HSDB], CHEMBL275626, Propionaldehyde, >=97%, FG, 2-methyl-branched fatty aldehyde, BDBM60952, DTXSID70166420, NSC6493, Propionaldehyde, analytical standard, STR01357, Tox21_201071, Propionaldehyde, reagent grade, 97%, STL264226, AKOS000119167, FP01745, Propionaldehyde, natural, >=98%, FG, NCGC00091772-01, NCGC00091772-02, NCGC00258624-01, CAS-123-38-6, NS00008781, P0498, EN300-19153, C00479, C22402, Propionaldehyde [UN1275] [Flammable liquid], A805061, InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H, Q422909, F2190-0621, 2,5-Dioxo-1-[[1-oxo-6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]oxy]-3-pyrrolidinesulfonic Acid Monosodium Salt, , 204-623-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCC=O |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from various plant sources, e.g. hops, banana, sweet or sour cherry, blackcurrants, melon, pineapple, bread, chesses, coffee, cooked rice and strawberry or apple aroma. Flavouring agent In organic chemistry, propanal or propionaldehyde is the aldehyde of the 3 carbon propyl group. It has a chemical formula of CH3CH2CHO, and is a structural isomer of propanone. At room temperature, it is a colourless liquid with a slightly irritating, fruity odour., It is principally used as a precursor to trimethylolethane (CH3C(CH2OH)3) through a condensation reaction with methanol, this triol is an important intermediate in the production of alkyd resins., Propionaldehyde or propanal is the organic compound with the formula CH3CH2CHO. It is a saturate 3-carbon aldehyde and is a structural isomer of acetone. It is a colourless liquid with a slightly irritating, fruity odour., Researchers have recently discovered two new interstellar molecules one of which is propanal. It was located within the Milky Way Galaxy inside an interstellar cloud known as Sagittarius B2. The identity of the carbon-containing molecule, propanal, was discovered by , Jan M. Hollis of the NASA Goddard Space Flight Center in Greenbelt, Md., and his colleagues. For the team to identify the propanal they looked for the emission of specific frequencies of radio waves from the cloud. They did this because different types of molecules emit energy at different frequencies, each producing a unique signal that researchers can detect with powerful telescopes. Located in the July 20th Astrophysical Journal Letters, researchers reported that they had recorded the frequencies associated with two aldehydes called propenal and propanal. Although researchers have found other organic molecules in space before this, the evidence of the two aldehydes will assist them in the understanding of how molecular building blocks are assembled into more-complex organic molecules, in space. Propanal is found in many foods, some of which are white mustard, silver linden, triticale, and tinda. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 17.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16152, O94788, Q9NUW8, P00352, P28482, P10145 |
| Iupac Name | propanal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT50, NPT94, NPT282 |
| Xlogp | 0.6 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBBJYMSMWIIQGU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.861 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.535 |
| Synonyms | 1-Propanal, 1-Propanone, Aldehyde C-3, Aldehyde propionique, C2H5CHO, FEMA 2923, Methylacetaldehyde, N-propanal, N-propionaldehyde, N-propylal, Propaldehyde, Propanalaldehyde, Propanaldehyde, Propional, Propionaldehyde, Propionaldehyde [UN1275] [Flammable liquid], propionaldehyde, 1-14C-labeled, propionaldehyde, 2-14C-labeled, Propionic aldehyde, Proprionaldehyde, Propyl aldehyde, Propylaldehyde, Propylic aldehyde, N-Propanal, N-Propionaldehyde, Propionaldehyde, 1-14C-labeled, Propionaldehyde, 2-14C-labeled, propanal, propional, propionaldehyde |
| Substituent Name | Alpha-hydrogen aldehyde, Hydrocarbon derivative, Short-chain aldehyde, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | Propionaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 58.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 58.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 58.08 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.5057959999999999 |
| Inchi | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 |
| Smiles | CCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-hydrogen aldehydes |
| Np Classifier Superclass | Fatty acyls |
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