1.0 2010-04-08 22:07:54 UTC 2025-11-18 23:06:25 UTC FDB008059 4-Heptanone Flavouring ingredient Is a volatile organic ketone found in almost all urine samples of normal individuals. (PMID 15996539); It has been hypothesized that arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticizers, similar to formation of 3-heptanone from valproic acid. (PMID 11282094). (n-C3H7)2CO 4-Oxoheptane Butyrone Di-n-propyl ketone Dipropyl ketone Dipropyl ketone [UN2710] [Flammable liquid] FEMA 2546 Heptan-4-one Propyl ketone C7H14O 114.1855 114.10446507 heptan-4-one propyl ketone 123-19-3 CCCC(=O)CCC InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 HCFAJYNVAYBARA-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 Liquid logp 2.06 ALOGPS logs -1.40 ALOGPS solubility 4.51e+00 g/l ALOGPS melting_point Mp -32.6° logp 2.4 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac heptan-4-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCCC(=O)CCC ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 ChemAxon inchikey HCFAJYNVAYBARA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.65 ChemAxon polarizability 14.21 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 2240 Specdb::MsIr 2241 Specdb::NmrTwoD 1941 Specdb::CMs 22034 Specdb::CMs 26816 Specdb::CMs 28326 Specdb::CMs 99864 Specdb::CMs 99865 Specdb::CMs 165616 Specdb::MsMs 2406 Specdb::MsMs 2407 Specdb::MsMs 2408 Specdb::MsMs 6040 Specdb::MsMs 6041 Specdb::MsMs 314908 Specdb::MsMs 314909 Specdb::MsMs 314910 Specdb::MsMs 360754 Specdb::MsMs 360755 Specdb::MsMs 360756 Specdb::MsMs 2262154 Specdb::MsMs 2262155 Specdb::MsMs 2262156 Specdb::MsMs 3079587 Specdb::MsMs 3079588 Specdb::MsMs 3079589 Specdb::NmrOneD 2006 Specdb::NmrOneD 48462 Specdb::NmrOneD 48463 Specdb::NmrOneD 48464 Specdb::NmrOneD 48465 Specdb::NmrOneD 48466 Specdb::NmrOneD 48467 Specdb::NmrOneD 48468 Specdb::NmrOneD 48469 Specdb::NmrOneD 48470 Specdb::NmrOneD 48471 Specdb::NmrOneD 48472 Specdb::NmrOneD 48473 Specdb::NmrOneD 48474 Specdb::NmrOneD 48475 Specdb::NmrOneD 48476 Specdb::NmrOneD 48477 Specdb::NmrOneD 48478 Specdb::NmrOneD 48479 Specdb::NmrOneD 48480 Specdb::NmrOneD 48481 Specdb::NmrOneD 166366 Specdb::NmrOneD 166564 HMDB04814 #<Reference:0x000055ce32079dc8> #<Reference:0x000055ce32079c10> #<Reference:0x000055ce32079a58> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 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 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 cheese cognac fruity peanut pineapple strawberry sweet