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ScientificNameLabel
diethyl malate
PHCD compound ID : 656
Chemical Names :
diethyl malate
Molecular Formula : C8H14O5
Molecular Weight : 190.084124
More Details :
Names & Synonyms: diethyl 2-hydroxybutanedioate , 2-hydroxybutanedioic acid diethyl ester , diethyl 2-oxidanylbutanedioate , 2-hydroxysuccinic acid diethyl ester
Smiles: CCOC(=O)C[C@@H](C(=O)OCC)O
InChi : InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3/t6-/m0/s1
InChi Key : InChIKey=VKNUORWMCINMRB-LURJTMIESA-N
PubChem ID : 24197
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 10.685256
Hydrogen bond donor count : 1 Electric dipole moment : 3.992
XLogP : 0.014 VDW volume : 185.602552
Molecular weight : 190.084124 HOMO-LUMO gap : 11.231000
Herb list :
Refrences & Litretures:
  
40.      Journal:'J. Agric. Food Chem'      Year:'2003'      Volume:'51'      Page:'5408'      DOI:'10.1021/jf030087i'      Title:'Aroma Composition of Vitis vinifera Cv. Tannat: the Typical Red Wine from Uruguay'
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