1.0 2010-04-08 22:04:32 UTC 2025-11-18 22:17:06 UTC FDB000357 3-Methylcatechol 3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound . 1, 2-Dihydroxy-3-methylbenzene 1,2-Benzenediol, 3-methyl- 1,2-Dihydroxy-3-methylbenzene 2, 3-Toluenediol 2,3-DHTOP 2,3-Dihydroxytoluene 2,3-Dihydroxytoluene polymer 2,3-Toluenediol 3-Methyl-1, 2-dihydroxybenzene 3-Methyl-1,2-benzenediol 3-Methyl-1,2-benzenediol (3-methylpyrocatechol) 3-Methyl-1,2-dihydroxybenzene 3-Methyl-Benzene-1,2-Diol 3-methylbenzene-1,2-diol 3-Methylpyrocatechin 3-Methylpyrocatechol Catechol, 3-methyl- Dihydroxytoluene MBD Pyrocatechol, 3-methyl- C7H8O2 124.1372 124.0524295 3-methylbenzene-1,2-diol 3-methylcatechol 488-17-5 CC1=CC=CC(O)=C1O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-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 Hydrocarbon derivatives Meta cresols Organooxygen compounds Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Catechol Hydrocarbon derivative M-cresol Monocyclic benzene moiety O-cresol Organic oxygen compound Organooxygen compound Toluene a catechol methylcatechol logp 1.03 ALOGPS logs -0.53 ALOGPS solubility 3.67e+01 g/l ALOGPS melting_point 68 oC logp 1.88 ChemAxon pka_strongest_acidic 9.59 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-methylbenzene-1,2-diol ChemAxon average_mass 124.1372 ChemAxon mono_mass 124.0524295 ChemAxon smiles CC1=CC=CC(O)=C1O ChemAxon formula C7H8O2 ChemAxon inchi InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 ChemAxon inchikey PGSWEKYNAOWQDF-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 35.06 ChemAxon polarizability 12.73 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5707 Specdb::CMs 27699 Specdb::CMs 31785 Specdb::NmrOneD 303631 Specdb::NmrOneD 303632 Specdb::NmrOneD 303633 Specdb::NmrOneD 303634 Specdb::NmrOneD 303635 Specdb::NmrOneD 303636 Specdb::NmrOneD 303637 Specdb::NmrOneD 303638 Specdb::NmrOneD 303639 Specdb::NmrOneD 303640 Specdb::NmrOneD 303641 Specdb::NmrOneD 303642 Specdb::NmrOneD 303643 Specdb::NmrOneD 303644 Specdb::NmrOneD 303645 Specdb::NmrOneD 303646 Specdb::NmrOneD 303647 Specdb::NmrOneD 303648 Specdb::NmrOneD 303649 Specdb::NmrOneD 303650 Specdb::MsMs 108789 Specdb::MsMs 108790 Specdb::MsMs 108791 Specdb::MsMs 176097 Specdb::MsMs 176098 Specdb::MsMs 176099 Specdb::MsMs 1471155 Specdb::MsMs 1471180 Specdb::MsMs 1471301 Specdb::MsMs 1471302 Specdb::MsMs 1472298 Specdb::MsMs 1472299 Specdb::MsMs 1473531 Specdb::MsMs 1473532 Specdb::MsMs 1473533 Specdb::MsMs 1473534 Specdb::MsMs 1473535 Specdb::MsMs 1473536 Specdb::MsMs 1477033 Specdb::MsMs 1477034 Specdb::MsMs 1477035 Specdb::MsMs 1477036 Specdb::MsMs 1477037 Specdb::MsMs 3597118 Specdb::MsMs 3597119 18404 Arabica coffee Type 1 specific Coffea arabica 13443 0.10905 0.113799997 0.1043 mg/100 g Beer Type 2 specific 0.0015 0.0029 0.0001 mg/100 g Cocoa powder Type 2 specific 0.0127 0.012700001 0.012700001 mg/100 g Coffee Type 1 generic Coffea 13442 0.1043 0.1043 0.1043 mg/100 g Robusta coffee Type 1 specific Coffea canephora 49390 0.1043 0.1043 0.1043 mg/100 g