1.0 2010-04-08 22:07:12 UTC 2025-11-18 23:02:13 UTC FDB006568 1-Methyl-4-isobutylbenzene 1-methyl-4-isobutylbenzene is a member of the class of compounds known as phenylpropanes. Phenylpropanes are organic compounds containing a phenylpropane moiety. 1-methyl-4-isobutylbenzene can be found in anise, which makes 1-methyl-4-isobutylbenzene a potential biomarker for the consumption of this food product. C11H16 148.249 148.125200515 1-methyl-4-(2-methylpropyl)benzene 1-methyl-4-(2-methylpropyl)benzene CC(C)CC1=CC=C(C)C=C1 InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 VCGBZXLLPCGFQM-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Phenylpropanes Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Aromatic homomonocyclic compounds Aromatic hydrocarbons Toluenes Unsaturated hydrocarbons Aromatic homomonocyclic compound Aromatic hydrocarbon Hydrocarbon Phenylpropane Toluene Unsaturated hydrocarbon logp 4.83 ALOGPS logs -4.49 ALOGPS solubility 4.76e-03 g/l ALOGPS logp 4.18 ChemAxon iupac 1-methyl-4-(2-methylpropyl)benzene ChemAxon average_mass 148.249 ChemAxon mono_mass 148.125200515 ChemAxon smiles CC(C)CC1=CC=C(C)C=C1 ChemAxon formula C11H16 ChemAxon inchi InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 ChemAxon inchikey VCGBZXLLPCGFQM-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 49.89 ChemAxon polarizability 18.92 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 0 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 103254 Specdb::MsMs 103255 Specdb::MsMs 103256 Specdb::MsMs 169242 Specdb::MsMs 169243 Specdb::MsMs 169244 Specdb::MsMs 3603098 Specdb::MsMs 3603099 Specdb::MsMs 3603100 Specdb::MsMs 3603101 Specdb::MsMs 3603102 Specdb::MsMs 3603103 Anise Type 1 specific Pimpinella anisum 271192