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ScientificNameLabel
Isobutyl isobutyrate
PHCD compound ID : 2817
Chemical Names :
Isobutyl isobutyrate
Molecular Formula : C8H16O2
Molecular Weight : 144.11503
More Details :
Names & Synonyms: isobutyl 2-methylpropanoate , 2-methylpropanoic acid 2-methylpropyl ester , 2-methylpropyl 2-methylpropanoate , 2-methylpropionic acid isobutyl ester
Smiles: CC(COC(=O)C(C)C)C
InChi : InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChi Key : InChIKey=RXGUIWHIADMCFC-UHFFFAOYSA-N
PubChem ID : 7351
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.526772
Hydrogen bond donor count : 0 Electric dipole moment : 1.898
XLogP : 1.865 VDW volume : 161.86833
Molecular weight : 144.11503 HOMO-LUMO gap : 11.767000
Herb list :
Refrences & Litretures:
  
341.      Journal:'Journal of Brewing and Distilling'      Year:'2011'      Volume:'2'      Page:'16'      DOI:''      Title:'Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing'
342.      Journal:'Sci. Pharm'      Year:'2006'      Volume:'74'      Page:'189'      DOI:'10.3797/scipharm.2006.74.189'      Title:'Antimicrobial testings, gas chromatographic analysis and olfactory evaluation of an essential oil of hop cones (Humulus lupulus L.) from Bavaria and some of its main compounds'
402.      Journal:'Food Chemistry'      Year:'2007'      Volume:'102'      Page:'898'      DOI:'10.1016/j.foodchem.2006.06.035'      Title:'Chemical and biological characteristics of Cuminum cyminum and Rosmarinus officinalis essential oils'
403.      Journal:'Jundishapur J Nat Pharm Prod'      Year:'2012'      Volume:'7'      Page:'50'      DOI:''      Title:'Chemical Composition and Antifungal Activity of Cuminum cyminum L. Essential Oil From Alborz Mountain Against Aspergillus species'
526.      Journal:'Comptes Rendus Biologies'      Year:'2002'      Volume:'325'      Page:'781'      DOI:''      Title:'Composition of the essential oils of Hypericum perforatum L. from southeastern France'
648.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2013'      Volume:'16'      Page:'841'      DOI:'10.1080/0972060X.2013.862078'      Title:'Essential Oil Composition of Some Wild Populations of Heracleum persicum Desf. Ex Fischer Growing in Iran'
701.      Journal:'Molecules'      Year:'2010'      Volume:'15'      Page:'2759'      DOI:'10.3390/molecules15042759'      Title:'Essential Oil of Myrtus communis L. as a Potential Antioxidant and Antimutagenic Agents'
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