1.0 2010-04-08 22:08:13 UTC 2019-11-26 03:03:04 UTC FDB008738 1,3-Benzenediol Present in roasted barley, cane molasses, coffee, beer and wine. Flavouring ingredient. 1,3-Benzenediol is found in many foods, some of which are cereals and cereal products, coffee and coffee products, alcoholic beverages, and java plum. 1,3-Dihydroxy-benzene 1,3-Dihydroxybenzene 1,3-Dihydroxybenzol 3-Hydroxyphenol Benzene, 1,3-dihydroxy- FEMA 3589 m-benzenediol m-dihydroxybenzene m-dioxybenzene m-hydroquinone m-Hydroxy-phenol m-hydroxyphenol Phenol, m-hydroxy- Resorcin Resorcinol Resorcinol, 8CI Resorzin Rezorsine C6H6O2 110.1106 110.036779436 benzene-1,3-diol resorcinol 108-46-3 OC1=CC(O)=CC=C1 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H GHMLBKRAJCXXBS-UHFFFAOYSA-N belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Resorcinols Organic compounds Benzenoids Phenols Benzenediols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Organooxygen compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Resorcinol a benzenediol benzenediol resorcinols logp 0.70 ALOGPS logs -0.13 ALOGPS solubility 8.23e+01 g/l ALOGPS melting_point Mp 111° logp 1.37 ChemAxon pka_strongest_acidic 9.26 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac benzene-1,3-diol ChemAxon average_mass 110.1106 ChemAxon mono_mass 110.036779436 ChemAxon smiles OC1=CC(O)=CC=C1 ChemAxon formula C6H6O2 ChemAxon inchi InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H ChemAxon inchikey GHMLBKRAJCXXBS-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 30.02 ChemAxon polarizability 10.75 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 745 Specdb::MsMs 92448 Specdb::MsMs 92449 Specdb::MsMs 92450 Specdb::MsMs 156066 Specdb::MsMs 156067 Specdb::MsMs 156068 Specdb::MsMs 2410561 Specdb::MsMs 2410562 Specdb::MsMs 2410563 Specdb::MsMs 2554621 Specdb::MsMs 2554622 Specdb::MsMs 2554623 Specdb::MsIr 5034 Specdb::MsIr 5035 Specdb::MsIr 5036 Specdb::CMs 13780 Specdb::CMs 26743 Specdb::CMs 27577 Specdb::CMs 29906 Specdb::CMs 32131 Specdb::CMs 42722 Specdb::CMs 100995 Specdb::CMs 100996 Specdb::CMs 100997 Specdb::CMs 100998 Specdb::CMs 169349 Specdb::NmrOneD 2122 Specdb::NmrOneD 2815 Specdb::NmrOneD 111698 Specdb::NmrOneD 111699 Specdb::NmrOneD 111700 Specdb::NmrOneD 111701 Specdb::NmrOneD 111702 Specdb::NmrOneD 111703 Specdb::NmrOneD 111704 Specdb::NmrOneD 111705 Specdb::NmrOneD 111706 Specdb::NmrOneD 111707 Specdb::NmrOneD 111708 Specdb::NmrOneD 111709 Specdb::NmrOneD 111710 Specdb::NmrOneD 111711 Specdb::NmrOneD 111712 Specdb::NmrOneD 111713 Specdb::NmrOneD 111714 Specdb::NmrOneD 111715 Specdb::NmrOneD 111716 Specdb::NmrOneD 111717 HMDB32037 27810 RCO #<Reference:0x000055ce31d96390> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Coffee and coffee products Unknown generic Eggplant Type 1 specific Solanum melongena 4111 Java plum Type 1 specific Syzygium cumini 260142 Robusta coffee Type 1 specific Coffea canephora 49390 creamy hawthorn musty nutty phenolic