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ScientificNameLabel
methyl butyrate
PHCD compound ID : 596
Chemical Names :
Methyl butanoate , methyl butyrate
Molecular Formula : C5H10O2
Molecular Weight : 102.06808
More Details :
Names & Synonyms: methyl butanoate , butanoic acid methyl ester , butyric acid methyl ester
Smiles: CCCC(=O)OC
InChi : InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChi Key : InChIKey=UUIQMZJEGPQKFD-UHFFFAOYSA-N
PubChem ID : 12180
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.824298
Hydrogen bond donor count : 0 Electric dipole moment : 1.835
XLogP : 1.063 VDW volume : 109.980377
Molecular weight : 102.06808 HOMO-LUMO gap : 11.950000
Herb list :
Refrences & Litretures:
  
35.      Journal:'Food Chemistry'      Year:'2010'      Volume:'123'      Page:'548'      DOI:'10.1016/j.foodchem.2010.04.064'      Title:'Volatile pro?ling of Ficus carica varieties by HS-SPME and GC–IT-MS'
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'
752.      Journal:'Journal of Essential Oil Research'      Year:'2011'      Volume:'22'      Page:'483'      DOI:'org/10.1080/10412905.2010.9700377'      Title:'Volatile Constituents in Dried Roots of Isatis tinctorial L. (Brassicaceae)'
901.      Journal:'Journal of Advanced Research'      Year:'2017'      Volume:'8'      Page:'379'      DOI:'10.1016/j.jare.2017.05.002'      Title:'Volatiles pro?ling in Ceratonia siliqua (Carob bean) from Egypt and in response to roasting as analyzed via solid-phase microextraction coupled to chemometrics'
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