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ScientificNameLabel
Isobenyl isobutyrate
PHCD compound ID : 5088
Chemical Names :
Isobenyl isobutyrate
Molecular Formula : C11H14O2
Molecular Weight : 178.09938
More Details :
Names & Synonyms: benzyl 2-methylpropanoate , 2-methylpropanoic acid (phenylmethyl) ester , (phenylmethyl) 2-methylpropanoate , 2-methylpropionic acid benzyl ester
Smiles: CC(C(=O)OCc1ccccc1)C
InChi : InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChi Key : InChIKey=UIKJRDSCEYGECG-UHFFFAOYSA-N
PubChem ID : 7646
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.763635
Hydrogen bond donor count : 0 Electric dipole moment : 1.920
XLogP : 1.879 VDW volume : 182.590449
Molecular weight : 178.09938 HOMO-LUMO gap : 9.719000
Herb list :
Refrences & Litretures:
  
794.      Journal:'J Food Biochem'      Year:'2019'      Volume:'43'      Page:'e12782'      DOI:'10.1111/jfbc.12782'      Title:'Antioxidant activity of Anethum graveolens L. essential oil constituents and their chemical analogues'
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