1.0 2010-04-08 22:07:54 UTC 2020-09-17 15:34:10 UTC FDB008055 2-Heptanone 2-Heptanone, also known as butylacetone or heptan-2-one, 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). 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless, water-like liquid with a blue-cheesy, banana-like, fruity or cinnamon odor. It has a cheesy, cocount-like taste. 2-Heptanone is an FDA-approved food additive and is also used as a perfuming agent or fragrance in cosmetics. 2-Heptanone can be added to baked goods, condiments and hard candy. 2-Heptanone occurs naturally in certain foods such as beer, white bread, butter, various cheeses and potato chips. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. 1-Methylhexanal 2-Oxoheptane Amyl methyl ketone Butylacetone FEMA 2544 Heptan-2-one Ketone, methyl pentyl Methyl amyl ketone Methyl n-amyl ketone Methyl n-pentyl ketone Methyl pentyl ketone Methyl-amyl-cetone Methyl-n-amylketone Methyl-n-pentyl ketone N-amyl methyl ketone N-pentyl methyl ketone Pentyl methyl ketone C7H14O 114.1855 114.10446507 heptan-2-one 2-heptanone 110-43-0 CCCCCC(C)=O InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 CATSNJVOTSVZJV-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 Oxygenated hydrocarbons dialkyl ketone methyl ketone Liquid logp 1.92 ALOGPS logs -1.70 ALOGPS solubility 2.26e+00 g/l ALOGPS melting_point Fp -35.5° logp 2.14 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac heptan-2-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCCCCC(C)=O ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 ChemAxon inchikey CATSNJVOTSVZJV-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.62 ChemAxon polarizability 14.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1917 Specdb::CMs 2905 Specdb::CMs 26809 Specdb::CMs 28324 Specdb::CMs 29631 Specdb::CMs 99823 Specdb::CMs 99824 Specdb::CMs 99825 Specdb::CMs 163286 Specdb::MsIr 2044 Specdb::MsIr 2045 Specdb::EiMs 1768 Specdb::MsMs 2340 Specdb::MsMs 2341 Specdb::MsMs 2342 Specdb::MsMs 5990 Specdb::MsMs 5991 Specdb::MsMs 5992 Specdb::MsMs 179088 Specdb::MsMs 179089 Specdb::MsMs 179090 Specdb::MsMs 181413 Specdb::MsMs 181414 Specdb::MsMs 181415 Specdb::MsMs 2663233 Specdb::MsMs 2663234 Specdb::MsMs 2663235 Specdb::MsMs 3014875 Specdb::MsMs 3014876 Specdb::MsMs 3014877 Specdb::NmrOneD 1982 Specdb::NmrOneD 4053 Specdb::NmrOneD 10622 Specdb::NmrOneD 10623 Specdb::NmrOneD 10624 Specdb::NmrOneD 10625 Specdb::NmrOneD 10626 Specdb::NmrOneD 10627 Specdb::NmrOneD 10628 Specdb::NmrOneD 10629 Specdb::NmrOneD 10630 Specdb::NmrOneD 10631 Specdb::NmrOneD 10632 Specdb::NmrOneD 10633 Specdb::NmrOneD 10634 Specdb::NmrOneD 10635 Specdb::NmrOneD 10636 Specdb::NmrOneD 10637 Specdb::NmrOneD 10638 Specdb::NmrOneD 10639 Specdb::NmrOneD 10640 Specdb::NmrOneD 10641 HMDB03671 5672 HTX Alcoholic beverages Unknown generic Anatidae Type 1 specific Anatidae 8830 Asparagus Type 1 specific Asparagus officinalis 4686 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Beer Type 2 specific 0.11 0.11 0.11 mg/100 g Bison Type 1 specific Bison bison 9901 Black tea Type 1 Blackberry Type 1 specific Rubus Buffalo Type 1 specific Bubalus bubalis 89462 Cardamom Type 1 specific Elettaria cardamomum 105181 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Ceylon cinnamon Type 1 specific Cinnamomum verum 128608 Chicken Type 1 specific Gallus gallus 9031 Cloves Type 1 specific Syzygium aromaticum 219868 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Corn Type 1 specific Zea mays 4577 250.0 1500.0 0.0 mg/100 g Crustaceans Unknown generic 6657 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Ginger Type 1 specific Zingiber officinale 94328 Green bean Type 1 specific Phaseolus vulgaris 3885 Green tea Type 1 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Herbal tea Type 1 Herbs and Spices Unknown generic Horse Type 1 specific Equus caballus 9796 Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 0.052846 0.17 0.00126 mg/100 g Milk and milk products Unknown generic Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Papaya Type 1 specific Carica papaya 3649 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Peppermint Type 1 specific Mentha X piperita 34256 0.00055 0.00055 0.00055 mg/100 g Pheasant Type 1 specific Phasianus colchicus 9054 Pomes Unknown generic Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Red tea Type 1 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Sour cherry Type 1 specific Prunus cerasus 140311 Squab Type 1 specific Columba 8931 Sweet cherry Type 1 specific Prunus avium 42229 Taco Type 2 specific 0.0 0.0 0.0 mg/100 g Tarragon Type 1 specific Artemisia dracunculus 72341 Tea Type 1 specific Camellia sinensis 4442 Tortilla Type 2 specific 0.0 0.0 0.0 mg/100 g Tortilla chip Type 2 specific Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Watermelon Type 1 specific Citrullus lanatus 3654 Wild boar Type 1 specific Sus scrofa 9823 cinnamon coconut fruity herbal soap spicy sweet woody Name 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. Perfumery 1206 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.