{"ymdb_id":"YMDB00824","created_at":"2011-05-29T18:56:03.000Z","updated_at":"2016-09-08T18:35:57.000Z","name":"Octanal","cas":"124-13-0","state":"Liquid","melting_point":"-23 oC","description":"Octanal (caprylic aldehyde) occurs naturally as a colorless or lightly yellow tinged liquid with a fruit-like odor. It is used commercially as a component in perfumes and in flavor production for the food industry.","experimental_water_solubility":"0.56 mg/mL at 25 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":"Yokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao.  Preparation of aldehydes.    Jpn. Kokai Tokkyo Koho  (1992),     6 pp.","chebi_id":"17935","hmdb_id":"HMDB01140","kegg_id":"C01545","pubchem_id":"454","cs_id":"441","foodb_id":null,"wikipedia_link":"Octanal","biocyc_id":"CPD-371","iupac":"octanal","traditional_iupac":"octanal","logp":"2.5414172053333326","pka":null,"alogps_solubility":"2.89e-01 g/l","alogps_logp":"3.19","alogps_logs":"-2.65","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"6","polar_surface_area":"17.07","refractivity":"39.3502","polarizability":"16.4514327113307","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-6.944305999531319","pka_strongest_acidic":"17.785516056058132","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["1-Caprylaldehyde","1-Octaldehyde","1-Octanal","1-Octylaldehyde","Aldehyde C-8","Aldehyde C8","Antifoam-LF","C-8 Aldehyde","Caprylaldehyd","Caprylaldehyde","Caprylic aldehyde","Kaprylaldehyd","n-Caprylaldehyde","n-Octaldehyde","n-Octanal","N-Octyl aldehyde","n-Octylal","Octaldehyde","octan-1-al","Octanaldehyde","Octanoic aldehyde","Octylaldehyd","Octylaldehyde","Oktanal","Oktylaldehyd"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":21062828,"citation":"Scheer, M., Grote, A., Chang, A., Schomburg, I., Munaretto, C., Rother, M., Sohngen, C., Stelzer, M., Thiele, J., Schomburg, D. (2011). \"BRENDA, the enzyme information system in 2011.\" Nucleic Acids Res 39:D670-D676."},{"pubmed_id":4308448,"citation":"Roche, B., Azoulay, E. (1969). \"[Regulation of the alcohol dehydrogenases Saccharomyces cerevisiae].\" Eur J Biochem 8:426-434."}],"proteins":[]}