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ScientificNameLabel
Isobutyric acid
PHCD compound ID : 4100
Chemical Names :
Isobutyric acid
Molecular Formula : C17H25N3O1
Molecular Weight : 287.199762
More Details :
Names & Synonyms: N,N-diethyl-2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine , diethyl-[2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]amine
Smiles: CC[C@H](c1ccccc1)c1noc(n1)CCN(CC)CC
InChi : InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3/t15-/m1/s1
InChi Key : InChIKey=OLTAWOVKGWWERU-OAHLLOKOSA-N
PubChem ID : 8590
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 8.962185
Hydrogen bond donor count : 0 Electric dipole moment : 3.041
XLogP : 3.318 VDW volume : 284.673494
Molecular weight : 287.199762 HOMO-LUMO gap : 8.859000
Herb list :
Refrences & Litretures:
  
567.      Journal:'Food Research International'      Year:'2011'      Volume:'44'      Page:'250'      DOI:'10.1016/j.foodres.2010.10.028'      Title:'Dynamics of volatile and non-volatile compounds in cocoa (Theobroma cacao L.) during fermentation and drying processes using principal components analysis'
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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