1.0 2016-09-30 22:50:24 UTC 2020-04-22 15:09:32 UTC BMDB0002048 BMDB02048 m-Cresol m-Cresol, also known as meta-cresol or 3-hydroxytoluene, belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. m-Cresol exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. m-Cresol exists in all eukaryotes, ranging from yeast to humans. m-Cresol is a potentially toxic compound. 1-Hydroxy-3-methylbenzene 3-Cresol 3-Hydroxytoluene 3-Methylphenol m-Kresol m-Methylphenol Meta-cresol Metacresol 3-Cresol, calcium salt(1:2) 3-Cresol, sodium salt 3-Phenylphenol m-Cresylic acid m-Hydroxytoluene m-Oxytoluene m-Toluol m-Cresol C7H8O 108.1378 108.057514878 3-methylphenol M-cresol 108-39-4 CC1=CC=CC(O)=C1 InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 RLSSMJSEOOYNOY-UHFFFAOYSA-N belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. Organic compounds Benzenoids Phenols Cresols Meta 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 M-cresol Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Toluene Aromatic homomonocyclic compounds a methylphenol cresol Liquid melting_point 11.8 °C water_solubility 22.7 mg/mL at 25 °C logp 1.96 HANSCH,C ET AL. (1995) logp 1.93 ALOGPS logs -0.63 ALOGPS logp 2.18 ChemAxon pka_strongest_acidic 10.13 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 3-methylphenol ChemAxon average_mass 108.1378 ChemAxon mono_mass 108.057514878 ChemAxon smiles CC1=CC=CC(O)=C1 ChemAxon formula C7H8O ChemAxon inchi InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 ChemAxon inchikey RLSSMJSEOOYNOY-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 33.08 ChemAxon polarizability 11.91 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::NmrTwoD 1781 Specdb::EiMs 304 Specdb::MsIr 1571 Specdb::MsIr 1572 Specdb::MsIr 1573 Specdb::CMs 3049 Specdb::CMs 26738 Specdb::CMs 27678 Specdb::CMs 27921 Specdb::CMs 31778 Specdb::CMs 38242 Specdb::CMs 99740 Specdb::CMs 99741 Specdb::CMs 99742 Specdb::CMs 99743 Specdb::CMs 137477 Specdb::CMs 145211 Specdb::NmrOneD 1841 Specdb::NmrOneD 2121 Specdb::NmrOneD 2814 Specdb::NmrOneD 5075 Specdb::NmrOneD 5076 Specdb::NmrOneD 109078 Specdb::NmrOneD 109079 Specdb::NmrOneD 109080 Specdb::NmrOneD 109081 Specdb::NmrOneD 109082 Specdb::NmrOneD 109083 Specdb::NmrOneD 109084 Specdb::NmrOneD 109085 Specdb::NmrOneD 109086 Specdb::NmrOneD 109087 Specdb::NmrOneD 109088 Specdb::NmrOneD 109089 Specdb::NmrOneD 109090 Specdb::NmrOneD 109091 Specdb::NmrOneD 109092 Specdb::NmrOneD 109093 Specdb::NmrOneD 109094 Specdb::NmrOneD 109095 Specdb::NmrOneD 109096 Specdb::NmrOneD 109097 Specdb::MsMs 1968 Specdb::MsMs 1969 Specdb::MsMs 1970 Specdb::MsMs 5688 Specdb::MsMs 5689 Specdb::MsMs 5690 Specdb::MsMs 179385 Specdb::MsMs 179386 Specdb::MsMs 179387 Specdb::MsMs 181713 Specdb::MsMs 181714 Specdb::MsMs 181715 Specdb::MsMs 2810045 Specdb::MsMs 2810046 Specdb::MsMs 2810047 Specdb::MsMs 2899632 Specdb::MsMs 2899633 Specdb::MsMs 2899634 Milk Raw milk, by GC-TOF/MS Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. 29197344 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 FDB008788 21105871 342 C00035128 DB01776 17231 C01467 CPD-112 M-cresol 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 Sun HZ, Shi K, Wu XH, Xue MY, Wei ZH, Liu JX, Liu HY: Lactation-related metabolic mechanism investigated based on mammary gland metabolomics and 4 biofluids' metabolomics relationships in dairy cows. BMC Genomics. 2017 Dec 2;18(1):936. doi: 10.1186/s12864-017-4314-1. 29197344