1.0 2016-09-30 23:20:43 UTC 2020-04-22 15:17:01 UTC BMDB0006236 BMDB06236 Phenylacetaldehyde Phenylacetaldehyde, also known as alpha-tolualdehyde or 2-phenylethanal, belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. Phenylacetaldehyde exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Phenylacetaldehyde exists in all living species, ranging from bacteria to humans. Phenylacetaldehyde is a potentially toxic compound. 1-oxo-2-Phenylethane 2-Phenylacetaldehyde 2-Phenylethanal alpha-Phenylacetaldehyde alpha-Tolualdehyde alpha-Toluic aldehyde Benzacetaldehyde Benzeneacetaldehyde Hyacinthin Phenacetaldehyde Phenylacetic aldehyde a-Phenylacetaldehyde Α-phenylacetaldehyde a-Tolualdehyde Α-tolualdehyde a-Toluic aldehyde Α-toluic aldehyde .alpha.-toluic aldehyde Benzenacetaldehyde Benzylcarboxaldehyde FEMA no. 2974 Oxophenylethane Phenyl-acetaldehyde Phenylethanal C8H8O 120.1485 120.057514878 2-phenylacetaldehyde phenylacetaldehyde 122-78-1 O=CCC1=CC=CC=C1 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 DTUQWGWMVIHBKE-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetaldehydes Phenylacetaldehydes Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Aldehyde Alpha-hydrogen aldehyde Aromatic homomonocyclic compound Carbonyl group Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Phenylacetaldehyde Aromatic homomonocyclic compounds alpha-CH2-containing aldehyde an aryl aldehyde phenylacetaldehydes Solid melting_point 120.5 - 121.5 °C logp 1.78 HANSCH,C ET AL. (1995) logp 1.75 ALOGPS logs -1.76 ALOGPS logp 1.45 ChemAxon pka_strongest_acidic 14.98 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-phenylacetaldehyde ChemAxon average_mass 120.1485 ChemAxon mono_mass 120.057514878 ChemAxon smiles O=CCC1=CC=CC=C1 ChemAxon formula C8H8O ChemAxon inchi InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 ChemAxon inchikey DTUQWGWMVIHBKE-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 36.44 ChemAxon polarizability 12.91 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2378 Specdb::MsIr 2379 Specdb::EiMs 671 Specdb::MsMs 2478 Specdb::MsMs 2479 Specdb::MsMs 2480 Specdb::MsMs 6106 Specdb::MsMs 7760 Specdb::MsMs 7761 Specdb::MsMs 7762 Specdb::MsMs 14432 Specdb::MsMs 14433 Specdb::MsMs 14434 Specdb::MsMs 2251780 Specdb::MsMs 2397450 Specdb::MsMs 2397451 Specdb::MsMs 2397452 Specdb::MsMs 2541254 Specdb::MsMs 2541255 Specdb::MsMs 2541256 Specdb::NmrOneD 67932 Specdb::NmrOneD 67933 Specdb::NmrOneD 67934 Specdb::NmrOneD 67935 Specdb::NmrOneD 67936 Specdb::NmrOneD 67937 Specdb::NmrOneD 67938 Specdb::NmrOneD 67939 Specdb::NmrOneD 67940 Specdb::NmrOneD 67941 Specdb::NmrOneD 67942 Specdb::NmrOneD 67943 Specdb::NmrOneD 67944 Specdb::NmrOneD 67945 Specdb::NmrOneD 67946 Specdb::NmrOneD 67947 Specdb::NmrOneD 67948 Specdb::NmrOneD 67949 Specdb::NmrOneD 67950 Specdb::NmrOneD 67951 Specdb::CMs 954 Specdb::CMs 960 Specdb::CMs 3424 Specdb::CMs 29540 Specdb::CMs 31533 Specdb::CMs 31534 Specdb::CMs 32185 Specdb::CMs 32186 Specdb::CMs 32208 Specdb::CMs 32209 Specdb::CMs 32210 Specdb::CMs 32211 Specdb::CMs 135391 Specdb::CMs 143125 Blood Samples collected from 16 multiparous Holstein cows Sun HZ, Wang DM, Wang B, Wang JK, Liu HY, Guan le L, Liu JX: Metabolomics of four biofluids from dairy cows: potential biomarkers for milk production and quality. J Proteome Res. 2015 Feb 6;14(2):1287-98. doi: 10.1021/pr501305g. Epub 2015 Jan 28. 25599412 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 FDB012238 DB02178 13876539 998 16424 C00601 C00007535 35469 Phenylacetaldehyde PHENYLACETALDEHYDE Sun Zhirong; Hu Xiang; Zhou Ding Wastewater minimization in indirect electrochemical synthesis of phenylacetaldehyde. TheScientificWorldJournal (2002), 2 48-52. Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828