1.0 2011-03-30 21:42:01 UTC 2019-11-26 03:20:51 UTC FDB021761 Dimethyl adipate Solvent/diluent for flavouring agents [CCD] Dimethyl hexanedioate Dimethyl hexanedioic acid C8H14O4 174.196 174.089208931 1,6-dimethyl hexanedioate dimethyl adipate 627-93-0 COC(=O)CCCCC(=O)OC InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 UDSFAEKRVUSQDD-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 Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl esters Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid methyl ester Hydrocarbon derivative Methyl ester Organic oxide Organic oxygen compound Organooxygen compound fatty acid methyl ester logp 0.94 ALOGPS logs -1.43 ALOGPS solubility 6.43e+00 g/l ALOGPS melting_point Mp 8° logp 0.78 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 1,6-dimethyl hexanedioate ChemAxon average_mass 174.196 ChemAxon mono_mass 174.089208931 ChemAxon smiles COC(=O)CCCCC(=O)OC ChemAxon formula C8H14O4 ChemAxon inchi InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 ChemAxon inchikey UDSFAEKRVUSQDD-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 42.28 ChemAxon polarizability 18.42 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9335 Specdb::MsIr 9336 Specdb::EiMs 206 Specdb::MsMs 88752 Specdb::MsMs 88753 Specdb::MsMs 88754 Specdb::MsMs 151545 Specdb::MsMs 151546 Specdb::MsMs 151547 Specdb::MsMs 3048689 Specdb::MsMs 3048690 Specdb::MsMs 3048691 Specdb::MsMs 3118432 Specdb::MsMs 3118433 Specdb::MsMs 3118434 Specdb::CMs 25390 Specdb::CMs 27154 Specdb::CMs 27496 Specdb::CMs 27561 Specdb::CMs 27853 Specdb::CMs 28160 Specdb::CMs 28174 Specdb::CMs 28734 Specdb::CMs 29377 Specdb::CMs 102221 Specdb::CMs 102222 Specdb::CMs 102223 Specdb::CMs 102224 Specdb::CMs 102225 Specdb::CMs 102226 Specdb::CMs 102227 Specdb::CMs 102228 Specdb::CMs 132551 Specdb::CMs 140285 Specdb::NmrOneD 2550 Specdb::NmrOneD 3248 Specdb::NmrOneD 48522 Specdb::NmrOneD 48523 Specdb::NmrOneD 48524 Specdb::NmrOneD 48525 Specdb::NmrOneD 48526 Specdb::NmrOneD 48527 Specdb::NmrOneD 48528 Specdb::NmrOneD 48529 Specdb::NmrOneD 48530 Specdb::NmrOneD 48531 Specdb::NmrOneD 48532 Specdb::NmrOneD 48533 Specdb::NmrOneD 48534 Specdb::NmrOneD 48535 Specdb::NmrOneD 48536 Specdb::NmrOneD 48537 Specdb::NmrOneD 48538 Specdb::NmrOneD 48539 Specdb::NmrOneD 48540 Specdb::NmrOneD 48541 HMDB41606 #<Reference:0x000055ce33296d30> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus mild nutty