1.0 2010-04-08 22:05:46 UTC 2019-11-26 02:59:04 UTC FDB003369 Benzyl ethyl ether Present in cocoa. Flavouring agent. Benzyl ethyl ether is found in cocoa and cocoa products. (Ethoxymethyl)-benzene (ethoxymethyl)benzene (Ethoxymethyl)benzene, 9CI Benzene, (ethoxymethyl)- Benzyl ethyl oxide Ether, benzyl ethyl Ether, benzyl ethyl (8CI) Ethoxymethyl-benzene Ethyl benzyl ether FEMA 2144 C9H12O 136.191 136.088815006 (ethoxymethyl)benzene benzyl ethyl ether 539-30-0 CCOCC1=CC=CC=C1 InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 AXPZDYVDTMMLNB-UHFFFAOYSA-N belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Benzylethers Organic compounds Benzenoids Benzene and substituted derivatives Benzylethers Aromatic homomonocyclic compounds Dialkyl ethers Hydrocarbon derivatives Aromatic homomonocyclic compound Benzylether Dialkyl ether Ether Hydrocarbon derivative Organic oxygen compound Organooxygen compound logp 2.38 ALOGPS logs -2.63 ALOGPS solubility 3.21e-01 g/l ALOGPS logp 2.21 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (ethoxymethyl)benzene ChemAxon average_mass 136.191 ChemAxon mono_mass 136.088815006 ChemAxon smiles CCOCC1=CC=CC=C1 ChemAxon formula C9H12O ChemAxon inchi InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 ChemAxon inchikey AXPZDYVDTMMLNB-UHFFFAOYSA-N ChemAxon polar_surface_area 9.23 ChemAxon refractivity 42.37 ChemAxon polarizability 16.08 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4340 Specdb::MsIr 4341 Specdb::CMs 21457 Specdb::CMs 28702 Specdb::CMs 100712 Specdb::CMs 149864 Specdb::MsMs 107955 Specdb::MsMs 107956 Specdb::MsMs 107957 Specdb::MsMs 175056 Specdb::MsMs 175057 Specdb::MsMs 175058 Specdb::MsMs 2370701 Specdb::MsMs 2370702 Specdb::MsMs 2370703 Specdb::MsMs 2568427 Specdb::MsMs 2568428 Specdb::MsMs 2568429 HMDB31312 #<Reference:0x000055ce33171ae0> #<Reference:0x000055ce33171928> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 fruity pineapple powerful