1.02010-04-08 22:12:17 UTC2018-05-28 18:59:55 UTCFDB016175(±)-2-Methyl-4-phenylbutanalFlavouring ingredient2-Methyl-4-phenyl-butyraldehydealpha-Methyl-benzenebutanalC11H14O162.2283162.104465072-methyl-4-phenylbutanal2-methyl-4-phenylbutanal40654-82-8CC(CCC1=CC=CC=C1)C=OInChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3RLFLIPVJQTWXKR-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.Benzene and substituted derivativesOrganic compoundsBenzenoidsBenzene and substituted derivativesAromatic homomonocyclic compoundsAldehydesHydrocarbon derivativesOrganic oxidesAldehydeAromatic homomonocyclic compoundCarbonyl groupHydrocarbon derivativeMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp2.83logs-3.35solubility7.22e-02 g/llogp2.88pka_strongest_acidic15.71pka_strongest_basic-7iupac2-methyl-4-phenylbutanalaverage_mass162.2283mono_mass162.10446507smilesCC(CCC1=CC=CC=C1)C=OformulaC11H14OinchiInChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3inchikeyRLFLIPVJQTWXKR-UHFFFAOYSA-Npolar_surface_area17.07refractivity50.22polarizability18.91rotatable_bond_count4acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr5402Specdb::MsIr5403Specdb::CMs22861Specdb::CMs165274Specdb::MsMs70890Specdb::MsMs70891Specdb::MsMs70892Specdb::MsMs129453Specdb::MsMs129454Specdb::MsMs129455Specdb::MsMs2338962Specdb::MsMs2338963Specdb::MsMs2338964Specdb::MsMs2624135Specdb::MsMs2624136Specdb::MsMs2624137HMDB32415#<Reference:0x0000555674c306e8>