1.0 2010-04-08 22:10:58 UTC 2019-11-26 03:09:15 UTC FDB013900 (S)-5,6,7,7alpha-Tetrahydro-4,4,7alpha-trimethyl-2(4H)-benzofuranone Dihydroactinidiolide is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Dihydroactinidiolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydroactinidiolide is a red fruit, ripe apricot, and woody tasting compound found in coffee and coffee products, fruits, and tea, which makes dihydroactinidiolide a potential biomarker for the consumption of these food products. Dihydroactinidiolide exists in all eukaryotes, ranging from yeast to humans. Dihydroactinidiolide is a volatile terpene. It has a sweet, tea-like odor and is used as a fragrance. Dihydroactinidiolide occurs naturally in black tea, fenugreek, fire ants, mangos, silver vine (Actinidia polygama), and tobacco. It has also been prepared synthetically . 5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone Dihydroactindiolide C11H16O2 180.2435 180.115029756 4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one dihydroactinidiolide 17092-92-1 CC12CCCC(C)(C)C1=CC(=O)O2 InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 IMKHDCBNRDRUEB-UHFFFAOYSA-N belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofurans Organic compounds Organoheterocyclic compounds Benzofurans Aliphatic heteropolycyclic compounds Butenolides Carbonyl compounds Enoate esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Benzofuran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.28 ALOGPS logs -2.47 ALOGPS solubility 6.14e-01 g/l ALOGPS melting_point Mp 71-72° (40-41°) logp 2.57 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one ChemAxon average_mass 180.2435 ChemAxon mono_mass 180.115029756 ChemAxon smiles CC12CCCC(C)(C)C1=CC(=O)O2 ChemAxon formula C11H16O2 ChemAxon inchi InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 ChemAxon inchikey IMKHDCBNRDRUEB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 50.93 ChemAxon polarizability 19.89 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1757 Specdb::CMs 2692 Specdb::CMs 148869 Specdb::MsIr 6874 Specdb::MsIr 6875 Specdb::MsMs 108198 Specdb::MsMs 108199 Specdb::MsMs 108200 Specdb::MsMs 175365 Specdb::MsMs 175366 Specdb::MsMs 175367 Specdb::MsMs 2275311 Specdb::MsMs 2275312 Specdb::MsMs 2275313 Specdb::MsMs 3092899 Specdb::MsMs 3092900 Specdb::MsMs 3092901 Black tea Type 1 Fenugreek Type 1 specific Trigonella foenum-graecum 78534 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Safflower Type 1 specific Carthamus tinctorius 4222 0.006 0.006 0.006 mg/100 g Tea Type 1 specific Camellia sinensis 4442 coumarin musk