1.0 2010-04-08 22:10:04 UTC 2019-11-26 03:06:28 UTC FDB012243 (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol Isolated from Carthamus tinctorius (safflower). (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol is found in fats and oils and herbs and spices. C13H11ClO 218.679 218.049842681 (3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol (3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol C\C=C/C#CC#CC#C\C=C\C(O)CCl InChI=1S/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2-,11-10+ BWFFGWCCMCLGBQ-JSQGHLFOSA-N belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Chlorohydrins Organic compounds Organohalogen compounds Halohydrins Chlorohydrins Aliphatic acyclic compounds Alkyl chlorides Hydrocarbon derivatives Organochlorides Secondary alcohols Alcohol Aliphatic acyclic compound Alkyl chloride Alkyl halide Chlorohydrin Hydrocarbon derivative Organic oxygen compound Organochloride Organooxygen compound Secondary alcohol logp 3.78 ALOGPS logs -4.27 ALOGPS solubility 1.19e-02 g/l ALOGPS melting_point Mp 83° logp 3.27 ChemAxon pka_strongest_acidic 13.95 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol ChemAxon average_mass 218.679 ChemAxon mono_mass 218.049842681 ChemAxon smiles C\C=C/C#CC#CC#C\C=C\C(O)CCl ChemAxon formula C13H11ClO ChemAxon inchi InChI=1S/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2-,11-10+ ChemAxon inchikey BWFFGWCCMCLGBQ-JSQGHLFOSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 68.12 ChemAxon polarizability 24.7 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24831 Specdb::CMs 43642 Specdb::CMs 147481 Specdb::MsMs 60522 Specdb::MsMs 60523 Specdb::MsMs 60524 Specdb::MsMs 116865 Specdb::MsMs 116866 Specdb::MsMs 116867 Specdb::MsMs 3050372 Specdb::MsMs 3050373 Specdb::MsMs 3050374 Specdb::MsMs 3120025 Specdb::MsMs 3120026 Specdb::MsMs 3120027 HMDB34007 #<Reference:0x000055ce2d894c88> Fats and oils Unknown generic Herbs and Spices Unknown generic