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ScientificNameLabel
isobutyl acetate
PHCD compound ID : 644
Chemical Names :
isobutyl acetate , 2-Methylpropyl acetate
Molecular Formula : C6H12O2
Molecular Weight : 116.08373
More Details :
Names & Synonyms: isobutyl acetate , acetic acid 2-methylpropyl ester , 2-methylpropyl acetate , 2-methylpropyl ethanoate , acetic acid isobutyl ester
Smiles: CC(COC(=O)C)C
InChi : InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChi Key : InChIKey=GJRQTCIYDGXPES-UHFFFAOYSA-N
PubChem ID : 8038
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.815055
Hydrogen bond donor count : 0 Electric dipole moment : 2.169
XLogP : 1.319 VDW volume : 127.276361
Molecular weight : 116.08373 HOMO-LUMO gap : 11.985000
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'
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
463.      Journal:'J. Agric. Food Chem'      Year:'2007'      Volume:'55'      Page:'6087'      DOI:'10.1021/jf070464h'      Title:'Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities'
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'
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