1.02010-04-08 22:14:47 UTC2019-11-26 03:18:27 UTCFDB020086(R)-Bitalin AConstituent of Helichrysum italicum (curry plant). (R)-Bitalin A is found in tea and herbs and spices.C13H14O3218.2485218.0942943141-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone35844-67-8CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3JRWKMIYLVXKKAN-UHFFFAOYSA-N belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.AcetophenonesOrganic compoundsBenzenoidsBenzene and substituted derivativesAcetophenonesAromatic heteropolycyclic compoundsAlkyl aryl ethersAryl alkyl ketonesCoumaransHydrocarbon derivativesOrganic oxidesOxacyclic compoundsPrimary alcoholsAcetophenoneAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundAryl alkyl ketoneAryl ketoneCoumaranEtherHydrocarbon derivativeKetoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePrimary alcohollogp1.28logs-2.21solubility1.36e+00 g/llogp1.17pka_strongest_acidic15.07pka_strongest_basic-2.8iupac1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-oneaverage_mass218.2485mono_mass218.094294314smilesCC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1formulaC13H14O3inchiInChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3inchikeyJRWKMIYLVXKKAN-UHFFFAOYSA-Npolar_surface_area46.53refractivity61.12polarizability23.61rotatable_bond_count3acceptor_count3donor_count1physiological_charge0formal_charge0Specdb::CMs25453Specdb::CMs46752Specdb::CMs133576Specdb::CMs141310Specdb::MsMs9113Specdb::MsMs9114Specdb::MsMs9115Specdb::MsMs15785Specdb::MsMs15786Specdb::MsMs15787Specdb::MsMs2455501Specdb::MsMs2455502Specdb::MsMs2455503Specdb::MsMs2480191Specdb::MsMs2480192Specdb::MsMs2480193HMDB40358#<Reference:0x000055567339f458>Black teaType 1Green teaType 1Herbal teaType 1Herbs and SpicesUnknowngenericRed teaType 1TeaType 1specificCamellia sinensis4442