1.0 2016-09-30 22:50:29 UTC 2020-04-22 15:09:34 UTC BMDB0002055 BMDB02055 o-Cresol O-Cresol, also known as ortho-cresol or 2-hydroxytoluene, belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. O-Cresol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. O-Cresol exists in all living species, ranging from bacteria to humans. O-Cresol is a potentially toxic compound. O-Cresol has been found to be associated with the diseases known as cresol poisoning ibs; also o-cresol has been linked to the inborn metabolic disorders including celiac disease. 1-Hydroxy-2-methylbenzene 2-Cresol 2-Hydroxy-1-methylbenzene 2-Hydroxytoluene O-Cresylic acid O-Kresol O-Methylphenol Ortho-cresol Orthocresol O-Cresylate 1-Methyl-2-hydroxybenzene 2-Methylphenol O-Hydroxytoluene O-Methylphenylol O-Oxytoluene O-Toluol 2-Cresol, potassium salt 2-Cresol, ammonium salt 2-Cresol, sodium salt C7H8O 108.1378 108.057514878 2-methylphenol o-cresol 95-48-7 CC1=CC=CC=C1O InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 QWVGKYWNOKOFNN-UHFFFAOYSA-N belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. Organic compounds Benzenoids Phenols Cresols Ortho cresols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Organooxygen compounds Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety O-cresol Organic oxygen compound Organooxygen compound Toluene Aromatic homomonocyclic compounds a methylphenol cresol Solid melting_point 29.8 °C water_solubility 25.9 mg/mL at 25 °C logp 1.95 HANSCH,C ET AL. (1995) logp 1.89 ALOGPS logs -0.59 ALOGPS logp 2.18 ChemAxon pka_strongest_acidic 10.37 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 2-methylphenol ChemAxon average_mass 108.1378 ChemAxon mono_mass 108.057514878 ChemAxon smiles CC1=CC=CC=C1O ChemAxon formula C7H8O ChemAxon inchi InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 ChemAxon inchikey QWVGKYWNOKOFNN-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 33.08 ChemAxon polarizability 11.83 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1577 Specdb::MsIr 1578 Specdb::MsIr 1579 Specdb::NmrTwoD 1782 Specdb::EiMs 1142 Specdb::NmrOneD 1842 Specdb::NmrOneD 2718 Specdb::NmrOneD 3411 Specdb::NmrOneD 5041 Specdb::NmrOneD 5042 Specdb::NmrOneD 109158 Specdb::NmrOneD 109159 Specdb::NmrOneD 109160 Specdb::NmrOneD 109161 Specdb::NmrOneD 109162 Specdb::NmrOneD 109163 Specdb::NmrOneD 109164 Specdb::NmrOneD 109165 Specdb::NmrOneD 109166 Specdb::NmrOneD 109167 Specdb::NmrOneD 109168 Specdb::NmrOneD 109169 Specdb::NmrOneD 109170 Specdb::NmrOneD 109171 Specdb::NmrOneD 109172 Specdb::NmrOneD 109173 Specdb::NmrOneD 109174 Specdb::NmrOneD 109175 Specdb::NmrOneD 109176 Specdb::NmrOneD 109177 Specdb::MsMs 1971 Specdb::MsMs 1972 Specdb::MsMs 1973 Specdb::MsMs 5691 Specdb::MsMs 5692 Specdb::MsMs 5693 Specdb::MsMs 178410 Specdb::MsMs 178411 Specdb::MsMs 178412 Specdb::MsMs 180729 Specdb::MsMs 180730 Specdb::MsMs 180731 Specdb::MsMs 2344520 Specdb::MsMs 2344521 Specdb::MsMs 2344522 Specdb::MsMs 2591140 Specdb::MsMs 2591141 Specdb::MsMs 2591142 Specdb::CMs 2546 Specdb::CMs 26737 Specdb::CMs 27677 Specdb::CMs 27920 Specdb::CMs 31779 Specdb::CMs 38245 Specdb::CMs 99744 Specdb::CMs 99745 Specdb::CMs 99746 Specdb::CMs 99747 Specdb::CMs 131878 Specdb::CMs 139612 Milk Commercial milk, by CIL LC-MS Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241 13835772 C01542 FDB008785 335 28054 C00030878 O-Cresol CPD-109 Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. 28306241