1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:17:59 UTC FDB019886 4-Ethyl-1,2-benzenediol Constituent of roasted coffeeand is) also isolated from eggplant leaves (Solanum melongena). 4-Ethyl-1,2-benzenediol is found in many foods, some of which are coffee and coffee products, eggplant, coffee, and cocoa powder. 1,2-Benzenediol, 4-ethyl- 4-Ethylcatechol 4-Ethylpyrocatechol 4-Ethylpyrocatechol, 8CI C8H10O2 138.1638 138.068079564 4-ethylbenzene-1,2-diol 4-ethylbenzene-1,2-diol 1124-39-6 CCC1=CC(O)=C(O)C=C1 InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 HFLGBNBLMBSXEM-UHFFFAOYSA-N belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Catechols 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 Catechol Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound logp 1.74 ALOGPS logs -1.08 ALOGPS solubility 1.15e+01 g/l ALOGPS melting_point Mp 41° logp 2.32 ChemAxon pka_strongest_acidic 9.52 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac 4-ethylbenzene-1,2-diol ChemAxon average_mass 138.1638 ChemAxon mono_mass 138.068079564 ChemAxon smiles CCC1=CC(O)=C(O)C=C1 ChemAxon formula C8H10O2 ChemAxon inchi InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 ChemAxon inchikey HFLGBNBLMBSXEM-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 39.66 ChemAxon polarizability 14.77 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8727 Specdb::MsIr 8728 Specdb::MsIr 8729 Specdb::CMs 5716 Specdb::CMs 46697 Specdb::CMs 131676 Specdb::CMs 139410 Specdb::NmrOneD 38762 Specdb::NmrOneD 38763 Specdb::NmrOneD 38764 Specdb::NmrOneD 38765 Specdb::NmrOneD 38766 Specdb::NmrOneD 38767 Specdb::NmrOneD 38768 Specdb::NmrOneD 38769 Specdb::NmrOneD 38770 Specdb::NmrOneD 38771 Specdb::NmrOneD 38772 Specdb::NmrOneD 38773 Specdb::NmrOneD 38774 Specdb::NmrOneD 38775 Specdb::NmrOneD 38776 Specdb::NmrOneD 38777 Specdb::NmrOneD 38778 Specdb::NmrOneD 38779 Specdb::NmrOneD 38780 Specdb::NmrOneD 38781 Specdb::MsMs 11522 Specdb::MsMs 11523 Specdb::MsMs 11524 Specdb::MsMs 18194 Specdb::MsMs 18195 Specdb::MsMs 18196 Specdb::MsMs 2770163 Specdb::MsMs 2770164 Specdb::MsMs 2770165 Specdb::MsMs 2908539 Specdb::MsMs 2908540 Specdb::MsMs 2908541 HMDB40174 #<Reference:0x000055ce2ef72680> Arabica coffee Type 1 specific Coffea arabica 13443 0.13115 0.131699994 0.130599998 mg/100 g Beer Type 2 specific 0.0008 0.001 0.0006 mg/100 g Cocoa powder Type 2 specific 0.0018 0.0018 0.0018 mg/100 g Coffee Type 1 generic Coffea 13442 0.1306 0.130599998 0.130599998 mg/100 g Coffee and coffee products Unknown generic Eggplant Type 1 specific Solanum melongena 4111 Green vegetables Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 0.1306 0.130599998 0.130599998 mg/100 g