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ScientificNameLabel
Ethyl caproate
PHCD compound ID : 646
Chemical Names :
ethyl hexanoate , Ethyl caproate
Molecular Formula : C8H16O2
Molecular Weight : 144.11503
More Details :
Names & Synonyms: ethyl hexanoate , hexanoic acid ethyl ester
Smiles: CCCCCC(=O)OCC
InChi : InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
InChi Key : InChIKey=SHZIWNPUGXLXDT-UHFFFAOYSA-N
PubChem ID : 31265
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.740633
Hydrogen bond donor count : 0 Electric dipole moment : 2.044
XLogP : 2.624 VDW volume : 161.86833
Molecular weight : 144.11503 HOMO-LUMO gap : 11.937000
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'
174.      Journal:'Agric. Bioi. Chern'      Year:'1983'      Volume:'47'      Page:'2495'      DOI:'10.1080/00021369.1983.10865983'      Title:'Volatile Components of Quince Fruit (Cydonia oblonga Mill.)'
179.      Journal:'Journal of Essential Oil Research'      Year:'1998'      Volume:'10'      Page:'427'      DOI:'10.1080/10412905.1998.9700934'      Title:'Chemical Composition of the Leaf Oil of Achillea millefolium L. Grown in Cuba'
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
263.      Journal:'Z Lebensm Unters Forsch A'      Year:'1997'      Volume:'205'      Page:'218'      DOI:''      Title:'Analysis of strawberry flavour - discrimination of aroma types by quantification of volatile compounds'
505.      Journal:'Microchemical Journal'      Year:'2009'      Volume:'93'      Page:'140'      DOI:'10.1016/j.microc.2009.05.011'      Title:'Evolution of Brassica rapa var. rapa L. volatile composition by HS-SPME and GC/IT-MS'
705.      Journal:'Phytother. Res'      Year:'2007'      Volume:'21'      Page:'501'      DOI:'10.1002/ptr.2124'      Title:'The Chemical Composition and Biological Activity of Clove Essential Oil, Eugenia caryophyllata (Syzigium aromaticum L. Myrtaceae): A Short Review'
749.      Journal:'J. Agric. food Chem'      Year:'1983'      Volume:'31'      Page:'38'      DOI:'10.1021/jf00115a010'      Title:'Composition of the Essential Oil of Alfalfa'
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