1.0 2010-04-08 22:14:46 UTC 2025-11-19 02:27:49 UTC FDB020053 1,2,3-Trimethoxy-5-methylbenzene 1,2,3-trimethoxy-5-methylbenzene is a member of the class of compounds known as anisoles. Anisoles are organic compounds containing a methoxybenzene or a derivative thereof. 1,2,3-trimethoxy-5-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2,3-trimethoxy-5-methylbenzene can be found in safflower and tea, which makes 1,2,3-trimethoxy-5-methylbenzene a potential biomarker for the consumption of these food products. 1,2,3-Trimethoxy-5-methyl-benzene 1,2,3-Trimethoxy-5-methylbenzene 3,4,5-Trimethoxytoluene 5-Methyl-1,2,3-trimethoxybenzene 5-Methylpyrogallol trimethyl ether Benzene, 1,2,3-trimethoxy-5-methyl- Benzene, 5-methyl-1,2,3-trimethoxy Methoxyacetylene Toluene, 3,4,5-trimethoxy- C10H14O3 182.2164 182.094294314 1,2,3-trimethoxy-5-methylbenzene 1,2,3-trimethoxy-5-methylbenzene 6443-69-2 COC1=CC(C)=CC(OC)=C1OC InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 KCIZTNZGSBSSRM-UHFFFAOYSA-N belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anisoles Organic compounds Benzenoids Phenol ethers Anisoles Aromatic homomonocyclic compounds Alkyl aryl ethers Hydrocarbon derivatives Methoxybenzenes Phenoxy compounds Toluenes Alkyl aryl ether Anisole Aromatic homomonocyclic compound Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenoxy compound Toluene methoxybenzene logp 2.40 ALOGPS logs -2.39 ALOGPS solubility 7.42e-01 g/l ALOGPS melting_point Mp 35-37° (24-26°) logp 2.01 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 1,2,3-trimethoxy-5-methylbenzene ChemAxon average_mass 182.2164 ChemAxon mono_mass 182.094294314 ChemAxon smiles COC1=CC(C)=CC(OC)=C1OC ChemAxon formula C10H14O3 ChemAxon inchi InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 ChemAxon inchikey KCIZTNZGSBSSRM-UHFFFAOYSA-N ChemAxon polar_surface_area 27.69 ChemAxon refractivity 50.49 ChemAxon polarizability 19.73 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3952 Specdb::NmrOneD 4234 Specdb::EiMs 1951 Specdb::MsMs 1269871 Specdb::MsMs 1269872 Specdb::MsMs 1269873 Specdb::MsMs 1384894 Specdb::MsMs 1384895 Specdb::MsMs 1384896 Specdb::MsMs 3606488 Specdb::MsMs 3606489 Specdb::MsMs 3606490 Specdb::MsMs 3606491 Specdb::MsMs 3606492 Specdb::MsMs 3606493 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Safflower Type 1 specific Carthamus tinctorius 4222 0.112 0.112 0.112 mg/100 g Tea Type 1 specific Camellia sinensis 4442