1.0 2010-04-08 22:14:47 UTC 2025-11-19 02:28:00 UTC FDB020086 (R)-Bitalin A Constituent of Helichrysum italicum (curry plant). (R)-Bitalin A is found in tea and herbs and spices. C13H14O3 218.2485 218.094294314 1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one 1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone 35844-67-8 CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 JRWKMIYLVXKKAN-UHFFFAOYSA-N belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic compounds Benzenoids Benzene and substituted derivatives Acetophenones Aromatic heteropolycyclic compounds Alkyl aryl ethers Aryl alkyl ketones Coumarans Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Acetophenone Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Coumaran Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol logp 1.28 ALOGPS logs -2.21 ALOGPS solubility 1.36e+00 g/l ALOGPS logp 1.17 ChemAxon pka_strongest_acidic 15.07 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one ChemAxon average_mass 218.2485 ChemAxon mono_mass 218.094294314 ChemAxon smiles CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1 ChemAxon formula C13H14O3 ChemAxon inchi InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 ChemAxon inchikey JRWKMIYLVXKKAN-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 61.12 ChemAxon polarizability 23.61 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25453 Specdb::CMs 46752 Specdb::CMs 133576 Specdb::CMs 141310 Specdb::MsMs 9113 Specdb::MsMs 9114 Specdb::MsMs 9115 Specdb::MsMs 15785 Specdb::MsMs 15786 Specdb::MsMs 15787 Specdb::MsMs 2455501 Specdb::MsMs 2455502 Specdb::MsMs 2455503 Specdb::MsMs 2480191 Specdb::MsMs 2480192 Specdb::MsMs 2480193 HMDB40358 #<Reference:0x000055ce32181f18> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442