1.0 2010-04-08 22:04:44 UTC 2015-07-20 21:35:05 UTC FDB000850 2,3,6-Trimethylphenol Flavouring ingredient 1-Hydroxy-2,3, 6-trimethylbenzene 1-Hydroxy-2,3,6-trimethylbenzene 2,3,6-TRIMETHYL PHENOL 2,3,6-Trimethyl-phenol 3-Hydroxypseudocumene FEMA 3963 Phenol, 2,3,6-trimethyl- C9H12O 136.191 136.088815006 2,3,6-trimethylphenol 2,3,6-trimethylphenol 2416-94-6 CC1=C(C)C(O)=C(C)C=C1 InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 QQOMQLYQAXGHSU-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-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Meta cresols Organooxygen compounds 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Hydrocarbon derivative M-cresol Monocyclic benzene moiety O-cresol Organic oxygen compound Organooxygen compound Solid logp 2.72 ALOGPS logs -1.82 ALOGPS solubility 2.08e+00 g/l ALOGPS melting_point Mp 63.5-64° logp 3.21 ChemAxon pka_strongest_acidic 10.81 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac 2,3,6-trimethylphenol ChemAxon average_mass 136.191 ChemAxon mono_mass 136.088815006 ChemAxon smiles CC1=C(C)C(O)=C(C)C=C1 ChemAxon formula C9H12O ChemAxon inchi InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 ChemAxon inchikey QQOMQLYQAXGHSU-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 43.16 ChemAxon polarizability 15.94 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3572 Specdb::MsIr 3573 Specdb::MsIr 3574 Specdb::MsMs 12209 Specdb::MsMs 12210 Specdb::MsMs 12211 Specdb::MsMs 18881 Specdb::MsMs 18882 Specdb::MsMs 18883 Specdb::MsMs 2727313 Specdb::MsMs 2727314 Specdb::MsMs 2727315 Specdb::MsMs 2978102 Specdb::MsMs 2978103 Specdb::MsMs 2978104 Specdb::NmrOneD 158990 Specdb::NmrOneD 158991 Specdb::NmrOneD 158992 Specdb::NmrOneD 158993 Specdb::NmrOneD 158994 Specdb::NmrOneD 158995 Specdb::NmrOneD 158996 Specdb::NmrOneD 158997 Specdb::NmrOneD 158998 Specdb::NmrOneD 158999 Specdb::NmrOneD 159000 Specdb::NmrOneD 159001 Specdb::NmrOneD 159002 Specdb::NmrOneD 159003 Specdb::NmrOneD 159004 Specdb::NmrOneD 159005 Specdb::NmrOneD 159006 Specdb::NmrOneD 159007 Specdb::NmrOneD 159008 Specdb::NmrOneD 159009 Specdb::CMs 19752 Specdb::CMs 41507 Specdb::CMs 158831 HMDB29667 #<Reference:0x000055ce333b34e8>