1.0 2010-04-08 22:05:45 UTC 2019-11-26 02:58:57 UTC FDB003337 Methyl caprylate Methyl caprylate is a flavouring agent. Present in many fruits, e.g. apple, apricot, grape, blackberry, cherimoya etc. It is also found in tea, chinese cinnamon and pepper (spice). Caprylic acid methyl ester Fatty acids, C6-12, Me esters FEMA 2728 Methyl caprylate Methyl ester octanoic acid Methyl ester of octanoic acid Methyl n-octanoate Methyl octanoate Methyl octylate N-caprylic acid methyl ester Octanoic acid methyl ester Octanoic acid, methyl ester Uniphat A20 C9H18O2 158.238 158.13067982 methyl octanoate methyl octanoate 111-11-5 CCCCCCCC(=O)OC InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 JGHZJRVDZXSNKQ-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 octanoate ester Liquid logp 3.54 ALOGPS logs -3.03 ALOGPS solubility 1.47e-01 g/l ALOGPS melting_point -40 oC logp 2.85 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl octanoate ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCCCCCCC(=O)OC ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 ChemAxon inchikey JGHZJRVDZXSNKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.04 ChemAxon polarizability 19.44 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4302 Specdb::MsIr 4303 Specdb::CMs 924 Specdb::CMs 2730 Specdb::CMs 28230 Specdb::CMs 28240 Specdb::CMs 28306 Specdb::CMs 31615 Specdb::CMs 32308 Specdb::CMs 173030 Specdb::NmrOneD 331862 Specdb::NmrOneD 331863 Specdb::NmrOneD 331864 Specdb::NmrOneD 331865 Specdb::NmrOneD 331866 Specdb::NmrOneD 331867 Specdb::NmrOneD 331868 Specdb::NmrOneD 331869 Specdb::NmrOneD 331870 Specdb::NmrOneD 331871 Specdb::NmrOneD 331872 Specdb::NmrOneD 331873 Specdb::NmrOneD 331874 Specdb::NmrOneD 331875 Specdb::NmrOneD 331876 Specdb::NmrOneD 331877 Specdb::NmrOneD 331878 Specdb::NmrOneD 331879 Specdb::NmrOneD 331880 Specdb::NmrOneD 331881 Specdb::MsMs 70665 Specdb::MsMs 70666 Specdb::MsMs 70667 Specdb::MsMs 129198 Specdb::MsMs 129199 Specdb::MsMs 129200 Specdb::MsMs 2436370 Specdb::MsMs 2436371 Specdb::MsMs 2436372 Specdb::MsMs 2526303 Specdb::MsMs 2526304 Specdb::MsMs 2526305 HMDB31291 #<Reference:0x000055ac40aaeff0> Asian pear Type 1 specific Pyrus pyrifolia 3767 Black tea Type 1 Blackberry Type 1 specific Rubus Chinese cinnamon Type 1 specific Cinnamomum aromaticum 119260 Cloves Type 1 specific Syzygium aromaticum 219868 Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Ginger Type 1 specific Zingiber officinale 94328 Green tea Type 1 Herbal tea Type 1 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 Papaya Type 1 specific Carica papaya 3649 Pear Type 1 specific Pyrus communis 23211 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Pepper (Spice) Type 1 specific Piper nigrum 13216 Pineapple Type 1 specific Ananas comosus 4615 0.075 0.075 0.075 mg/100 g Pomes Unknown generic Prickly pear Type 1 specific Opuntia 106975 Red tea Type 1 Red wine Type 2 0.575575 1.15 0.00115 mg/100 g Tea Type 1 specific Camellia sinensis 4442 aldehydic green herbal orange sweet vegetable waxy 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.