1.0 2010-04-08 22:15:00 UTC 2019-11-26 03:18:53 UTC FDB020406 4,5-Dihydrovomifoliol Constituent of Vitis vinifera grapes and Riesling wine. 4,5-Dihydrovomifoliol is found in alcoholic beverages and fruits. (5-chloro-2-Hydroxybenzylidene)-malononitrile (5-CHLORO-2-HYDROXYBENZYLIDENE)MALONONITRILE 2-(5-Chloro-2-hydroxybenzylidene)malononitrile 4,5-Dihydrovomifoliol 5-Chloro-2-hydroxybenzylidenemalononitrile Malononitrile, (5-chloro-2-hydroxybenzylidene)- C13H22O3 226.312 226.15689457 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one 142173-08-8 CC(O)\C=C\C1(O)C(C)CC(=O)CC1(C)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+ IHDJYDVWNNFPHR-AATRIKPKSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Secondary alcohols Tertiary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Cyclofarsesane sesquiterpenoid Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid Tertiary alcohol logp 1.21 ALOGPS logs -1.87 ALOGPS solubility 3.06e+00 g/l ALOGPS logp 1.39 ChemAxon pka_strongest_acidic 13.77 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one ChemAxon average_mass 226.312 ChemAxon mono_mass 226.15689457 ChemAxon smiles CC(O)\C=C\C1(O)C(C)CC(=O)CC1(C)C ChemAxon formula C13H22O3 ChemAxon inchi InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+ ChemAxon inchikey IHDJYDVWNNFPHR-AATRIKPKSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 64.18 ChemAxon polarizability 25.29 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 316549 Specdb::MsMs 316550 Specdb::MsMs 316551 Specdb::MsMs 362851 Specdb::MsMs 362852 Specdb::MsMs 362853 Specdb::MsMs 2470371 Specdb::MsMs 2470372 Specdb::MsMs 2470373 Specdb::MsMs 2494685 Specdb::MsMs 2494686 Specdb::MsMs 2494687 Specdb::CMs 22772 Specdb::CMs 46864 Specdb::CMs 153621 Specdb::NmrOneD 42342 Specdb::NmrOneD 42343 Specdb::NmrOneD 42344 Specdb::NmrOneD 42345 Specdb::NmrOneD 42346 Specdb::NmrOneD 42347 Specdb::NmrOneD 42348 Specdb::NmrOneD 42349 Specdb::NmrOneD 42350 Specdb::NmrOneD 42351 Specdb::NmrOneD 42352 Specdb::NmrOneD 42353 Specdb::NmrOneD 42354 Specdb::NmrOneD 42355 Specdb::NmrOneD 42356 Specdb::NmrOneD 42357 Specdb::NmrOneD 42358 Specdb::NmrOneD 42359 Specdb::NmrOneD 42360 Specdb::NmrOneD 42361 HMDB40615 #<Reference:0x000055ce332168b0> Alcoholic beverages Unknown generic Fruits Unknown generic