1.0 2010-04-08 22:10:58 UTC 2020-09-17 15:35:14 UTC FDB013896 Methyl hexanoate Methyl hexanoate, also known as Hexanoic acid, methyl ester, 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. Methyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl hexanoate is a sweet, ether, and fresh tasting compound. It has been detected, but not quantified, in several different foods, such as garden tomato, cereals and cereal products, potato, blackberries, and pineapples. It is also present in wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs. Caproate, methyl ester Caproic acid methyl ester Caproic acid, methyl ester FEMA 2708 Hexanoate, methyl ester Hexanoic acid, methyl ester Hexanoic acid,methyl ester Methyl caproate Methyl caproic acid Methyl capronate Methyl capronic acid Methyl ester of hexanoic acid Methyl hexanoate Methyl hexoate Methyl hexoic acid Methyl hexylate Methyl hexylic acid Methyl n-hexanoate Methyl N-hexanoic acid Methyl n-hexoate N-caproic acid methyl ester C7H14O2 130.1849 130.099379692 methyl hexanoate methyl hexanoate 106-70-7 CCCCCC(=O)OC InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 NUKZAGXMHTUAFE-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 fatty acid methyl ester logp 2.38 ALOGPS logs -1.76 ALOGPS solubility 2.24e+00 g/l ALOGPS melting_point Fp -71° logp 1.96 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl hexanoate ChemAxon average_mass 130.1849 ChemAxon mono_mass 130.099379692 ChemAxon smiles CCCCCC(=O)OC ChemAxon formula C7H14O2 ChemAxon inchi InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 ChemAxon inchikey NUKZAGXMHTUAFE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 35.84 ChemAxon polarizability 15.27 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1783 Specdb::MsIr 6870 Specdb::MsIr 6871 Specdb::CMs 2910 Specdb::CMs 27462 Specdb::CMs 27882 Specdb::CMs 28056 Specdb::CMs 28229 Specdb::CMs 28238 Specdb::CMs 28559 Specdb::CMs 101721 Specdb::CMs 101722 Specdb::CMs 101723 Specdb::CMs 101724 Specdb::CMs 101725 Specdb::CMs 101726 Specdb::CMs 172148 Specdb::NmrOneD 3776 Specdb::NmrOneD 4035 Specdb::NmrOneD 130638 Specdb::NmrOneD 130639 Specdb::NmrOneD 130640 Specdb::NmrOneD 130641 Specdb::NmrOneD 130642 Specdb::NmrOneD 130643 Specdb::NmrOneD 130644 Specdb::NmrOneD 130645 Specdb::NmrOneD 130646 Specdb::NmrOneD 130647 Specdb::NmrOneD 130648 Specdb::NmrOneD 130649 Specdb::NmrOneD 130650 Specdb::NmrOneD 130651 Specdb::NmrOneD 130652 Specdb::NmrOneD 130653 Specdb::NmrOneD 130654 Specdb::NmrOneD 130655 Specdb::NmrOneD 130656 Specdb::NmrOneD 130657 Specdb::MsMs 6896 Specdb::MsMs 6897 Specdb::MsMs 6898 Specdb::MsMs 13568 Specdb::MsMs 13569 Specdb::MsMs 13570 Specdb::MsMs 2783956 Specdb::MsMs 2783957 Specdb::MsMs 2783958 Specdb::MsMs 2922385 Specdb::MsMs 2922386 Specdb::MsMs 2922387 HMDB35238 #<Reference:0x00005612713d7de8> #<Reference:0x00005612713d7c08> Alcoholic beverages Unknown generic Apple Type 1 specific Malus pumila 283210 Arabica coffee Type 1 specific Coffea arabica 13443 Asian pear Type 1 specific Pyrus pyrifolia 3767 Black tea Type 1 Blackberry Type 1 specific Rubus Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Coffee and coffee products Unknown generic Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Garden tomato Type 1 specific Solanum lycopersicum 4081 Green tea Type 1 Guava Type 1 specific Psidium guajava 120290 Herbal tea Type 1 Milk and milk products Unknown generic Papaya Type 1 specific Carica papaya 3649 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Pineapple Type 1 specific Ananas comosus 4615 Pomes Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Soursop Type 1 specific Annona muricata 13337 Sunflower Type 1 specific Helianthus annuus 4232 Tea Type 1 specific Camellia sinensis 4442 ether fresh fruit fruity pineapple sweet flavor 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.