1.0 2016-09-30 22:41:37 UTC 2020-05-05 18:40:04 UTC BMDB0001140 BMDB01140 Octanal 1-Caprylaldehyde 1-Octaldehyde 1-Octanal 1-Octylaldehyde Aldehyde C-8 C-8 Aldehyde Caprylaldehyd Caprylaldehyde Caprylic aldehyde Kaprylaldehyd N-Caprylaldehyde N-Octaldehyde N-Octanal N-Octyl aldehyde N-Octylal Octan-1-al Octanaldehyde Octanoic aldehyde Octylaldehyd Octylaldehyde Oktanal Oktylaldehyd Aldehyde C8 Antifoam-LF Octaldehyde Octanal C8H16O 128.212 128.120115134 octanal octanal 124-13-0 CCCCCCCC=O InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 NUJGJRNETVAIRJ-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Medium-chain aldehydes Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Medium-chain aldehyde Organic oxide Aliphatic acyclic compounds Fatty aldehydes Fatty aldehydes an <i>n</i>-alkanal fatty aldehyde Liquid melting_point -23 °C water_solubility 0.56 mg/mL logp 3.19 ALOGPS logs -2.65 ALOGPS logp 2.54 ChemAxon pka_strongest_acidic 17.79 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac octanal ChemAxon average_mass 128.212 ChemAxon mono_mass 128.120115134 ChemAxon smiles CCCCCCCC=O ChemAxon formula C8H16O ChemAxon inchi InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 ChemAxon inchikey NUJGJRNETVAIRJ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 39.35 ChemAxon polarizability 16.45 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 1649 Specdb::NmrOneD 3827 Specdb::NmrOneD 4093 Specdb::NmrOneD 4976 Specdb::NmrOneD 4977 Specdb::EiMs 1943 Specdb::NmrTwoD 1590 Specdb::MsIr 1098 Specdb::MsIr 1099 Specdb::MsMs 6294 Specdb::MsMs 6295 Specdb::MsMs 6296 Specdb::MsMs 6297 Specdb::MsMs 21218 Specdb::MsMs 21219 Specdb::MsMs 21220 Specdb::MsMs 22769 Specdb::MsMs 22770 Specdb::MsMs 22771 Specdb::MsMs 2241855 Specdb::MsMs 2684370 Specdb::MsMs 2684371 Specdb::MsMs 2684372 Specdb::MsMs 3024423 Specdb::MsMs 3024424 Specdb::MsMs 3024425 Specdb::CMs 3022 Specdb::CMs 27023 Specdb::CMs 29222 Specdb::CMs 29281 Specdb::CMs 29519 Specdb::CMs 32201 Specdb::CMs 32202 Specdb::CMs 32203 Specdb::CMs 99655 Specdb::CMs 99656 Specdb::CMs 99657 Specdb::CMs 99658 Specdb::CMs 99659 Specdb::CMs 99660 Specdb::CMs 99661 Specdb::CMs 136914 Specdb::CMs 144648 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Muscle Samples have been collected from Heifer cows. Osorio MT, Downey G, Moloney AP, Rohrle FT, Luciano G, Schmidt O, Monahan FJ: Beef authentication using dietary markers: chemometric selection and modelling of significant beef biomarkers using concatenated data from multiple analytical methods. Food Chem. 2013 Dec 1;141(3):2795-801. doi: 10.1016/j.foodchem.2013.05.118. Epub 2013 Jun 5. 23871026 C01545 FDB003339 441 17935 454 C00030880 CPD-371 Octanal 6033 Yokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao. Preparation of aldehydes. Jpn. Kokai Tokkyo Koho (1992), 6 pp.