1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:18:00 UTC FDB019889 3-Ethyl-1,2-benzenediol Pyrolysis production of coffee. 3-Ethyl-1,2-benzenediol is found in coffee and coffee products. 1,2-Benzenediol, 3-ethyl- 2,3-Dihydroxyethylbenzene 3-Ethyl-benzene-1,2-diol 3-Ethyl-pyrocatechol 3-ethylbenzene-1,2-diol 3-Ethylcatechol 3-Ethylpyrocatechol Benzenediol, ethyl- Ethyl-benzenediol Ethylpyrocatechol C8H10O2 138.1638 138.068079564 3-ethylbenzene-1,2-diol 3-ethylcatechol 933-99-3 CCC1=C(O)C(O)=CC=C1 InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 UUCQGNWZASKXNN-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 3-ethylcatechols a catechol logp 1.68 ALOGPS logs -1.05 ALOGPS solubility 1.23e+01 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_acidic 9.56 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-ethylbenzene-1,2-diol ChemAxon average_mass 138.1638 ChemAxon mono_mass 138.068079564 ChemAxon smiles CCC1=C(O)C(O)=CC=C1 ChemAxon formula C8H10O2 ChemAxon inchi InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 ChemAxon inchikey UUCQGNWZASKXNN-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 39.66 ChemAxon polarizability 14.6 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17520 Specdb::CMs 46699 Specdb::CMs 130580 Specdb::CMs 138314 Specdb::MsIr 8735 Specdb::MsIr 8736 Specdb::MsIr 8737 Specdb::MsMs 304777 Specdb::MsMs 304778 Specdb::MsMs 304779 Specdb::MsMs 348076 Specdb::MsMs 348077 Specdb::MsMs 348078 Specdb::MsMs 2471256 Specdb::MsMs 2471257 Specdb::MsMs 2471258 Specdb::MsMs 2493797 Specdb::MsMs 2493798 Specdb::MsMs 2493799 Specdb::NmrOneD 38802 Specdb::NmrOneD 38803 Specdb::NmrOneD 38804 Specdb::NmrOneD 38805 Specdb::NmrOneD 38806 Specdb::NmrOneD 38807 Specdb::NmrOneD 38808 Specdb::NmrOneD 38809 Specdb::NmrOneD 38810 Specdb::NmrOneD 38811 Specdb::NmrOneD 38812 Specdb::NmrOneD 38813 Specdb::NmrOneD 38814 Specdb::NmrOneD 38815 Specdb::NmrOneD 38816 Specdb::NmrOneD 38817 Specdb::NmrOneD 38818 Specdb::NmrOneD 38819 Specdb::NmrOneD 38820 Specdb::NmrOneD 38821 HMDB40177 16572 #<Reference:0x000055ce3343bed8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390