1.0 2010-04-08 22:05:42 UTC 2020-09-17 15:35:31 UTC FDB003229 Methyl pentanoate Methyl valerate also known as methyl pentanoate 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 are used to produce detergents and biodiesel. In fact, most of the molecules in biodiesel are fatty acid methyl esters, usually obtained from vegetable oils by transesterification. Methyl valerate is a very hydrophobic molecule, practically insoluble in water. In a very pure form (greater than 99.5%) it is used as a plasticizer in the manufacture of plastics. Methyl pentanoate is commonly used in fragrances, beauty care, soap, and laundry detergents. Methyl pentanoate is also used as a flavouring agent. It is a sweet, apple, and fruity tasting compound. Methyl pentanoate has been detected, but not quantified, in several different foods, such as tea, herbs and spices, asian pears, alcoholic beverages, and coffee and coffee products. FEMA 2752 Methyl ester of pentanoic acid Methyl n-valerate Methyl pentanoate Methyl valerate Methyl valerianate N-valeric acid methyl ester Pentanoic acid, methyl ester Valeric acid methyl ester Valeric acid, methyl ester C6H12O2 116.1583 116.083729628 methyl pentanoate methyl valerate 624-24-8 CCCCC(=O)OC InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 HNBDRPTVWVGKBR-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 Liquid logp 1.75 ALOGPS logs -1.19 ALOGPS solubility 7.51e+00 g/l ALOGPS logp 1.51 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl pentanoate ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles CCCCC(=O)OC ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 ChemAxon inchikey HNBDRPTVWVGKBR-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 31.24 ChemAxon polarizability 13.34 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1555 Specdb::MsIr 4180 Specdb::MsIr 4181 Specdb::CMs 10259 Specdb::CMs 27754 Specdb::CMs 28685 Specdb::CMs 29330 Specdb::CMs 100616 Specdb::CMs 100617 Specdb::CMs 100618 Specdb::CMs 132873 Specdb::CMs 140607 Specdb::MsMs 69672 Specdb::MsMs 69673 Specdb::MsMs 69674 Specdb::MsMs 127998 Specdb::MsMs 127999 Specdb::MsMs 128000 Specdb::MsMs 3057230 Specdb::MsMs 3057231 Specdb::MsMs 3057232 Specdb::MsMs 3113537 Specdb::MsMs 3113538 Specdb::MsMs 3113539 Specdb::NmrOneD 3936 Specdb::NmrOneD 4216 Specdb::NmrOneD 110978 Specdb::NmrOneD 110979 Specdb::NmrOneD 110980 Specdb::NmrOneD 110981 Specdb::NmrOneD 110982 Specdb::NmrOneD 110983 Specdb::NmrOneD 110984 Specdb::NmrOneD 110985 Specdb::NmrOneD 110986 Specdb::NmrOneD 110987 Specdb::NmrOneD 110988 Specdb::NmrOneD 110989 Specdb::NmrOneD 110990 Specdb::NmrOneD 110991 Specdb::NmrOneD 110992 Specdb::NmrOneD 110993 Specdb::NmrOneD 110994 Specdb::NmrOneD 110995 Specdb::NmrOneD 110996 Specdb::NmrOneD 110997 HMDB31207 #<Reference:0x000055ce319a10c8> Alcoholic beverages Unknown generic 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 Coffee and coffee products Unknown generic Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Potato Type 1 specific Solanum tuberosum 4113 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442 apple fruity green nutty pineapple sweet