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ScientificNameLabel
4-(carboethoxy)-gamma-butyrolactone
PHCD compound ID : 676
Chemical Names :
4-(carboethoxy)-gamma-butyrolactone
Molecular Formula : C7H10O4
Molecular Weight : 158.057909
More Details :
Names & Synonyms: ethyl 5-oxotetrahydrofuran-2-carboxylate , 5-oxo-2-oxolanecarboxylic acid ethyl ester , ethyl 5-oxooxolane-2-carboxylate , ethyl 5-oxidanylideneoxolane-2-carboxylate , 5-ketotetrahydrofuran-2-carboxylic acid ethyl ester
Smiles: CCOC(=O)[C@@H]1CCC(=O)O1
InChi : InChI=1S/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3/t5-/m0/s1
InChi Key : InChIKey=MJQGWRVDIFBMNW-YFKPBYRVSA-N
PubChem ID : 305551
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 10.707366
Hydrogen bond donor count : 0 Electric dipole moment : 5.251
XLogP : 0.448 VDW volume : 147.159882
Molecular weight : 158.057909 HOMO-LUMO gap : 11.122000
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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