1.0 2010-04-08 22:05:46 UTC 2020-09-17 15:36:02 UTC FDB003344 2-Octanone 2-Octanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2-Octanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Octanone is a trace constituent of plant oils. It is also a flavoring ingredient. 2-octanone has a very distinct odor that is described as musty, ketonic, bleu and parmesan cheese-like with earthy and dairy nuances. The associated flavor is described s woody, cheesy or mushroom-like. In the cosmetic industry 2-octanone is used as a perfuming agent. Also present in mushrooms, coffee, cocoa, beer, butter, carrot seeds, apple, apricot, banana, papaya, wheat bread, other breads, cheddar cheese, Swiss cheese, black tea, roasted filbert, plum brandy and cooked shrimp. FEMA 2802 Octan-2-one C8H16O 128.212 128.120115134 octan-2-one 2-octanone 111-13-7 CCCCCCC(C)=O InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 ZPVFWPFBNIEHGJ-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons methyl ketone Liquid logp 2.54 ALOGPS logs -2.25 ALOGPS solubility 7.22e-01 g/l ALOGPS melting_point Fp -16° logp 2.59 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac octan-2-one ChemAxon average_mass 128.212 ChemAxon mono_mass 128.120115134 ChemAxon smiles CCCCCCC(C)=O ChemAxon formula C8H16O ChemAxon inchi InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 ChemAxon inchikey ZPVFWPFBNIEHGJ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 39.23 ChemAxon polarizability 16.37 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4306 Specdb::MsIr 4307 Specdb::EiMs 1824 Specdb::NmrOneD 3797 Specdb::NmrOneD 4060 Specdb::MsMs 58146 Specdb::MsMs 58147 Specdb::MsMs 58148 Specdb::MsMs 114006 Specdb::MsMs 114007 Specdb::MsMs 114008 Specdb::MsMs 2266296 Specdb::MsMs 2266297 Specdb::MsMs 2266298 Specdb::MsMs 3075324 Specdb::MsMs 3075325 Specdb::MsMs 3075326 Specdb::CMs 20451 Specdb::CMs 26811 Specdb::CMs 27201 Specdb::CMs 28594 Specdb::CMs 29634 Specdb::CMs 100700 Specdb::CMs 100701 Specdb::CMs 100702 Specdb::CMs 100703 Specdb::CMs 156995 HMDB31294 #<Reference:0x000055ce316b7ce0> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Beer Type 2 specific 0.01 0.01 0.01 mg/100 g Black tea Type 1 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Cloves Type 1 specific Syzygium aromaticum 219868 Coffee and coffee products Unknown generic Corn Type 1 specific Zea mays 4577 Crustaceans Unknown generic 6657 Fruits Unknown generic Green bean Type 1 specific Phaseolus vulgaris 3885 Green tea Type 1 Herbal tea Type 1 Lovage Type 1 specific Levisticum officinale 48042 Milk and milk products Unknown generic Nuts Unknown generic Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Pomes Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442 Tortilla chip Type 2 specific Wild carrot Type 1 specific Daucus carota 4039 bitter earthy gasoline herbal natural soap weedy woody