1.0 2010-04-08 22:09:59 UTC 2019-11-26 03:06:09 UTC FDB012084 Methyl butyrate Found in many fruits, e.g. apple juice, apricot, blackberry, nectarine etc., also present in cheeses, butter, milk, white wine, coffee and black tea. Flavouring ingredient Butanoic acid, methyl ester Butyrate methyl ester Butyric acid, methyl ester Methyl butanoate Methyl butyrate Methyl ester of butanoic acid Methyl n-butanoate Methyl n-butyrate n-Butyric acid methyl ester C5H10O2 102.1317 102.068079564 methyl butanoate methyl butyrate 623-42-7 CCCC(=O)OC InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 UUIQMZJEGPQKFD-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Fatty acid methyl esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid methyl ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters logp 1.22 ALOGPS logs -0.56 ALOGPS solubility 2.82e+01 g/l ALOGPS melting_point Mp -95° logp 1.07 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl butanoate ChemAxon average_mass 102.1317 ChemAxon mono_mass 102.068079564 ChemAxon smiles CCCC(=O)OC ChemAxon formula C5H10O2 ChemAxon inchi InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 ChemAxon inchikey UUIQMZJEGPQKFD-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 26.64 ChemAxon polarizability 11.33 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1705 Specdb::MsIr 6332 Specdb::MsIr 6333 Specdb::CMs 2645 Specdb::CMs 27260 Specdb::CMs 28352 Specdb::CMs 28973 Specdb::CMs 29307 Specdb::CMs 101431 Specdb::CMs 101432 Specdb::CMs 101433 Specdb::CMs 101434 Specdb::CMs 167595 Specdb::MsMs 96885 Specdb::MsMs 96886 Specdb::MsMs 96887 Specdb::MsMs 161481 Specdb::MsMs 161482 Specdb::MsMs 161483 Specdb::MsMs 2444581 Specdb::MsMs 2444582 Specdb::MsMs 2444583 Specdb::MsMs 2521001 Specdb::MsMs 2521002 Specdb::MsMs 2521003 Specdb::NmrOneD 4215 Specdb::NmrOneD 123458 Specdb::NmrOneD 123459 Specdb::NmrOneD 123460 Specdb::NmrOneD 123461 Specdb::NmrOneD 123462 Specdb::NmrOneD 123463 Specdb::NmrOneD 123464 Specdb::NmrOneD 123465 Specdb::NmrOneD 123466 Specdb::NmrOneD 123467 Specdb::NmrOneD 123468 Specdb::NmrOneD 123469 Specdb::NmrOneD 123470 Specdb::NmrOneD 123471 Specdb::NmrOneD 123472 Specdb::NmrOneD 123473 Specdb::NmrOneD 123474 Specdb::NmrOneD 123475 Specdb::NmrOneD 123476 Specdb::NmrOneD 123477 HMDB33890 #<Reference:0x000055ce318084a0> Alcoholic beverages Unknown generic Anatidae Type 1 specific Anatidae 8830 Apple Type 1 specific Malus pumila 283210 Arabica coffee Type 1 specific Coffea arabica 13443 Asian pear Type 1 specific Pyrus pyrifolia 3767 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Black tea Type 1 Blackberry Type 1 specific Rubus Blackcurrant Type 1 specific Ribes nigrum 78511 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Coffee and coffee products Unknown generic 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 Evergreen blackberry Type 1 specific Rubus laciniatus Fig Type 1 specific Ficus carica 3494 Fruits Unknown generic Green tea Type 1 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Herbal tea Type 1 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 0.02 0.03 0.01 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 Pheasant Type 1 specific Phasianus colchicus 9054 Pineapple Type 1 specific Ananas comosus 4615 Pomes Unknown generic Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Sweet cherry Type 1 specific Prunus avium 42229 Sweet orange Type 1 specific Citrus sinensis 2711 0.0055 0.0055 0.0055 mg/100 g Tea Type 1 specific Camellia sinensis 4442 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 apple banana ether fruit fruity pineapple sweet 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.