2.0 2012-07-30 14:55:11 -0600 2015-09-13 15:15:31 -0600 ECMDB21277 M2MDB001684 Propanal 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 formaldehyde; this triol is an important intermediate in the production of alkyd resins. Other applications include reduction to propanol and oxidation to propionic acid. 1-Propanal 1-Propanone Aldehyde propionique C2H5CHO Methylacetaldehyde N-Propanal N-Propionaldehyde Propaldehyde Propanal Propanalaldehyde Propanaldehyde Propional Propionaldehyde Propionic aldehyde Proprionaldehyde Propyl aldehyde Propylaldehyde Propylic aldehyde C3H6O 58.0791 58.041864814 propanal propionaldehyde 123-38-6 CCC=O InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 NBBJYMSMWIIQGU-UHFFFAOYSA-N Liquid Cytosol Extra-organism Periplasm logp 0.31 ALOGPS logs 0.40 ALOGPS solubility 1.46e+02 g/l ALOGPS melting_point -80 oC logp 0.32 ChemAxon pka_strongest_acidic 17.32 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac propanal ChemAxon average_mass 58.0791 ChemAxon mono_mass 58.041864814 ChemAxon smiles CCC=O ChemAxon formula C3H6O ChemAxon inchi InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 ChemAxon inchikey NBBJYMSMWIIQGU-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 16.35 ChemAxon polarizability 6.36 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3380 Specdb::CMs 28076 Specdb::CMs 99811 Specdb::CMs 173884 Specdb::EiMs 1697 Specdb::NmrOneD 1959 Specdb::NmrOneD 3821 Specdb::NmrOneD 4086 Specdb::NmrOneD 166546 Specdb::MsMs 2271 Specdb::MsMs 2272 Specdb::MsMs 2273 Specdb::MsMs 5922 Specdb::MsMs 20798 Specdb::MsMs 20799 Specdb::MsMs 20800 Specdb::MsMs 22349 Specdb::MsMs 22350 Specdb::MsMs 22351 Specdb::MsMs 2775551 Specdb::MsMs 2775552 Specdb::MsMs 2775553 Specdb::MsMs 2905821 Specdb::MsMs 2905822 Specdb::MsMs 2905823 Specdb::NmrTwoD 1892 HMDB03366 527 512 C00479 17153 CPD-665 PNL Propanal Holley AE, Walker MK, Cheeseman KH, Slater TF: Measurement of n-alkanals and hydroxyalkenals in biological samples. Free Radic Biol Med. 1993 Sep;15(3):281-9. 8406128 Sakura N, Nishimura S, Fujita N, Namera A, Yashiki M, Kojima T: Determination of acrolein in human urine by headspace gas chromatography and mass spectrometry. J Chromatogr B Biomed Sci Appl. 1998 Nov 20;719(1-2):209-12. 9869381 Takamoto S, Sakura N, Yashiki M, Kojima T: Determination of acrolein by headspace solid-phase microextraction gas chromatography and mass spectrometry. J Chromatogr B Biomed Sci Appl. 2001 Jul 5;758(1):123-8. 11482731 Nakashima K, Hidaka Y, Yoshida T, Kuroda N, Akiyama S: High-performance liquid chromatographic determination of short-chain aliphatic aldehydes using 4-(N,N-dimethylaminosulphonyl)-7-hydrazino-2,1, 3-benzoxadiazole as a fluorescence reagent. J Chromatogr B Biomed Appl. 1994 Nov 18;661(2):205-10. 7894659 Wang, Yan-bin; Yao, Xiao-ming. Development of the process of making propanal from natural gas and light oil. Tianranqi Huagong (2003), 28(1), 8-10,14. http://hmdb.ca/system/metabolites/msds/000/002/947/original/HMDB03366.pdf?1358461361 Aldehyde dehydrogenase B P37685 ALDB_ECOLI aldB http://ecmdb.ca/proteins/P37685.xml 4-hydroxy-2-oxovalerate aldolase P51020 HOA_ECOLI mhpE http://ecmdb.ca/proteins/P51020.xml Outer membrane protein N P77747 OMPN_ECOLI ompN http://ecmdb.ca/proteins/P77747.xml Outer membrane pore protein E P02932 PHOE_ECOLI phoE http://ecmdb.ca/proteins/P02932.xml Outer membrane protein F P02931 OMPF_ECOLI ompF http://ecmdb.ca/proteins/P02931.xml Outer membrane protein C P06996 OMPC_ECOLI ompC http://ecmdb.ca/proteins/P06996.xml Water + NADP + Propanal >2 Hydrogen ion + NADPH + Propionic acid Propanal + Pyruvic acid <> 4-Hydroxy-2-oxohexanoic acid R05298