1.0 2010-04-08 22:04:55 UTC 2019-11-26 02:56:19 UTC FDB001324 3-Methylbutanoic acid Flavouring agent. Simple esters are used in flavourings. Constituent of hops, cheese etc.; an important component of cheese aroma and flavour 3-Methylbutanoic acid, or more commonly isovaleric acid, is a natural fatty acid found in a wide variety of plants and essential oils. Isovaleric acid is clear colorless liquid that is sparingly soluble in water, but extremely soluble in most common organic solvents.; Isovaleric acid has a strong pungent cheesy or sweaty smell, but its volatile esters have pleasing scents and are used widely in perfumery. It has been proposed that it is the anticonvulsant agent in valerian. It is a major component of the cause of unpleasant foot odor.; Isovaleric acid, is a natural fatty acid found in a wide variety of plants and essential oils. Isovaleric acid is clear colorless liquid that is sparingly soluble in water, but well soluble in most common organic solvents.; It has been suggested that isovaleric acid from pilot whales, a species frequently consumed in the Faroe Islands, may be the unusual dietary factor in prolonged gestation in the population of the Faroe Islands.; Previous studies suggested that was due to the high intake of n-3 polyunsaturated fatty acids has been, but fatty acid data for eicosapentaenoic acid (EPA) and docosahexanoic acid (DHA) in blood lipids of Faroese and Norwegians was reviewed in terms of the type of fish eaten (mostly lean white fish with DHA much greater than EPA); the popular lean fish, thus, probably provides too little EPA to produce a marked effect on human biochemistry. (PMID 2646392). &beta;-methylbutyric acid 3-Methyl butyric acid 3-methyl-butanoic acid 3-Methyl-n-butyrate 3-Methyl-n-butyric acid 3-Methylbutanoate 3-methylbutanoic acid (isovaleric acid) 3-Methylbuttersaeure 3-Methylbutyrate 3-Methylbutyric acid 3-Methylbutyric acid: isopropyl-Acetate 3-Methylbutyric acid: isopropyl-Acetic acid 3,4-Diisovaleryl adrenaline B-methylbutyrate B-methylbutyric acid Baldrianic acid Beta-methylbutyrate Beta-methylbutyric acid Butanoic acid, 3-methyl-, (R)- Delphinate Delphinic acid FEMA 3102 iso-C4H9COOH Isobutyl formic acid Isobutylformate Isobutylformic acid Isopentanoate Isopentanoic acid Isopropylacetate Isopropylacetic acid Isovalerate Isovalerianate Isovalerianic acid Isovaleriansaeure Isovaleric acid Isovaleric acid sodium salt IVA Methylbutanoic acid Phocenic acid Viburnum acid β-methylbutyrate β-methylbutyric acid C5H10O2 102.1317 102.068079564 3-methylbutanoic acid isovaleric acid 503-74-2 CC(C)CC(O)=O InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Methyl-branched fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Branched fatty acids Branched fatty acids branched-chain saturated fatty acid methylbutyric acid short-chain fatty acid Liquid logp 1.26 ALOGPS logs -0.20 ALOGPS solubility 6.49e+01 g/l ALOGPS melting_point Mp -37.6° logp 1.21 ChemAxon pka_strongest_acidic 5.01 ChemAxon iupac 3-methylbutanoic acid ChemAxon average_mass 102.1317 ChemAxon mono_mass 102.068079564 ChemAxon smiles CC(C)CC(O)=O ChemAxon formula C5H10O2 ChemAxon inchi InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) ChemAxon inchikey GWYFCOCPABKNJV-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 26.42 ChemAxon polarizability 10.99 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1599 Specdb::NmrTwoD 1443 Specdb::CMs 2388 Specdb::CMs 27738 Specdb::CMs 29456 Specdb::CMs 37718 Specdb::CMs 99597 Specdb::CMs 99598 Specdb::CMs 137437 Specdb::CMs 145171 Specdb::CMs 1072733 Specdb::NmrOneD 1260 Specdb::NmrOneD 1497 Specdb::NmrOneD 3882 Specdb::NmrOneD 4153 Specdb::NmrOneD 5065 Specdb::NmrOneD 5066 Specdb::NmrOneD 145090 Specdb::NmrOneD 145091 Specdb::NmrOneD 145092 Specdb::NmrOneD 145093 Specdb::NmrOneD 145094 Specdb::NmrOneD 145095 Specdb::NmrOneD 145096 Specdb::NmrOneD 145097 Specdb::NmrOneD 145098 Specdb::NmrOneD 145099 Specdb::NmrOneD 145100 Specdb::NmrOneD 145101 Specdb::NmrOneD 145102 Specdb::NmrOneD 145103 Specdb::NmrOneD 145104 Specdb::NmrOneD 145105 Specdb::NmrOneD 145106 Specdb::NmrOneD 145107 Specdb::NmrOneD 145108 Specdb::MsIr 781 Specdb::MsIr 782 Specdb::MsIr 783 Specdb::MsMs 1005 Specdb::MsMs 1006 Specdb::MsMs 1007 Specdb::MsMs 4516 Specdb::MsMs 4517 Specdb::MsMs 4518 Specdb::MsMs 4519 Specdb::MsMs 4520 Specdb::MsMs 12983 Specdb::MsMs 12984 Specdb::MsMs 12985 Specdb::MsMs 19655 Specdb::MsMs 19656 Specdb::MsMs 19657 Specdb::MsMs 437954 Specdb::MsMs 437955 Specdb::MsMs 437956 Specdb::MsMs 2258254 Specdb::MsMs 2258312 Specdb::MsMs 2260248 Specdb::MsMs 2393371 Specdb::MsMs 2393372 Specdb::MsMs 2393373 Specdb::MsMs 2572220 Specdb::MsMs 2572221 HMDB00718 28484 IVA #<Reference:0x000055ce31f7fe68> #<Reference:0x000055ce31f7fcb0> #<Reference:0x000055ce31f7faf8> #<Reference:0x000055ce31f7f940> #<Reference:0x000055ce31f7f788> #<Reference:0x000055ce31f7f5d0> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Beer Type 2 specific 2.45 2.45 2.45 mg/100 g Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Burdock Type 1 specific Arctium lappa 4217 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Cherry tomato Type 1 specific Solanum lycopersicum var. cerasiforme 195583 Chicken Type 1 specific Gallus gallus 9031 Chinese cinnamon Type 1 specific Cinnamomum aromaticum 119260 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Cornmint Type 1 specific Mentha arvensis 292239 6.0 6.0 6.0 mg/100 g Cow milk, pasteurized, vitamin A + D added, 0% fat Type 2 specific Cow milk, pasteurized, vitamin A + D added, 1% fat Type 2 specific Cow milk, pasteurized, vitamin A + D added, 2% fat Type 2 specific Cow milk, pasteurized, vitamin D added, 3.25% fat Type 2 specific 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 French plantain Type 1 specific Musa X paradisiaca 89151 Garden tomato Type 1 specific Solanum lycopersicum 4081 Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755 Green bell pepper Type 1 specific Capsicum annuum 4072 Green vegetables Unknown generic Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Lemon grass Type 1 specific Cymbopogon citratus 66014 Lovage Type 1 specific Levisticum officinale 48042 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 1.175 2.0 0.8 uM Milk and milk products Unknown generic Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Orange bell pepper Type 1 specific Capsicum annuum 4072 Ostrich Type 1 specific Struthio camelus 8801 Peach Type 1 specific Prunus persica 3760 Pepper Type 1 specific Capsicum annuum 4072 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Pepper (Spice) Type 1 specific Piper nigrum 13216 Peppermint Type 1 specific Mentha X piperita 34256 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Red bell pepper Type 1 specific Capsicum annuum 4072 Red raspberry Type 1 specific Rubus idaeus 32247 Red wine Type 2 0.0 0.0 0.0 mg/100 g Rock ptarmigan Type 1 specific Lagopus muta 64668 Safflower Type 1 specific Carthamus tinctorius 4222 0.12 0.12 0.12 mg/100 g Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Sour cherry Type 1 specific Prunus cerasus 140311 Soy bean Type 1 specific Glycine max 3847 Squab Type 1 specific Columba 8931 Tortilla chip Type 2 specific Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 White wine Type 2 0.0 0.0 0.0 mg/100 g Wild boar Type 1 specific Sus scrofa 9823 Wild celery Type 1 specific Apium graveolens 4045 0.1 0.1 0.1 mg/100 g Yellow bell pepper Type 1 specific Capsicum annuum 4072 acid animal cheese feet rancid sour stinky sweat sweaty tropical Irritant 1055 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. Sedative 1311 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety. Tranquilizer 1373