1.0 2010-04-08 22:13:44 UTC 2019-11-26 03:16:12 UTC FDB018470 4-Ethyl-2-methylphenol Constituent of coffee. 4-Ethyl-2-methylphenol is found in coffee and coffee products. 2-Methyl-4-ethylphenol 4-Ethyl-2-methyl-phenol 4-Ethyl-o-cresol 4-Ethyl-o-cresol, 8CI o-Cresol, 4-ethyl- Phenol, 4-ethyl-2-methyl- C9H12O 136.191 136.088815006 4-ethyl-2-methylphenol 4-ethyl-2-methylphenol 2219-73-0 CCC1=CC=C(O)C(C)=C1 InChI=1S/C9H12O/c1-3-8-4-5-9(10)7(2)6-8/h4-6,10H,3H2,1-2H3 QDQMEHXIUFCIGR-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. Ortho cresols Organic compounds Benzenoids Phenols Cresols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives Organooxygen compounds Toluenes 1-hydroxy-2-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative Monocyclic benzene moiety O-cresol Organic oxygen compound Organooxygen compound Toluene logp 2.91 ALOGPS logs -1.89 ALOGPS solubility 1.77e+00 g/l ALOGPS logp 3.14 ChemAxon pka_strongest_acidic 10.68 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac 4-ethyl-2-methylphenol ChemAxon average_mass 136.191 ChemAxon mono_mass 136.088815006 ChemAxon smiles CCC1=CC=C(O)C(C)=C1 ChemAxon formula C9H12O ChemAxon inchi InChI=1S/C9H12O/c1-3-8-4-5-9(10)7(2)6-8/h4-6,10H,3H2,1-2H3 ChemAxon inchikey QDQMEHXIUFCIGR-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 42.72 ChemAxon polarizability 15.91 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8075 Specdb::MsIr 8076 Specdb::MsIr 8077 Specdb::CMs 19111 Specdb::CMs 27688 Specdb::CMs 46185 Specdb::CMs 102003 Specdb::CMs 163457 Specdb::NmrOneD 30442 Specdb::NmrOneD 30443 Specdb::NmrOneD 30444 Specdb::NmrOneD 30445 Specdb::NmrOneD 30446 Specdb::NmrOneD 30447 Specdb::NmrOneD 30448 Specdb::NmrOneD 30449 Specdb::NmrOneD 30450 Specdb::NmrOneD 30451 Specdb::NmrOneD 30452 Specdb::NmrOneD 30453 Specdb::NmrOneD 30454 Specdb::NmrOneD 30455 Specdb::NmrOneD 30456 Specdb::NmrOneD 30457 Specdb::NmrOneD 30458 Specdb::NmrOneD 30459 Specdb::NmrOneD 30460 Specdb::NmrOneD 30461 Specdb::MsMs 96915 Specdb::MsMs 96916 Specdb::MsMs 96917 Specdb::MsMs 161523 Specdb::MsMs 161524 Specdb::MsMs 161525 Specdb::MsMs 2749495 Specdb::MsMs 2749496 Specdb::MsMs 2749497 Specdb::MsMs 2933250 Specdb::MsMs 2933251 Specdb::MsMs 2933252 HMDB38984 #<Reference:0x000055ce32c2fd20> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390