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ScientificNameLabel
Isoamyl isobutyrate
PHCD compound ID : 2820
Chemical Names :
Isoamyl isobutyrate , 2-methyl-3-methylbutyl Propanoic acid ester
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: isopentyl 2-methylpropanoate , 2-methylpropanoic acid 3-methylbutyl ester , 3-methylbutyl 2-methylpropanoate , 2-methylpropionic acid isoamyl ester
Smiles: CC(CCOC(=O)C(C)C)C
InChi : InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChi Key : InChIKey=VFTGLSWXJMRZNB-UHFFFAOYSA-N
PubChem ID : 519786
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.502741
Hydrogen bond donor count : 0 Electric dipole moment : 1.791
XLogP : 2.645 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.756000
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'
575.      Journal:'J. Chin. Chem. Soc'      Year:'2013'      Volume:'60'      Page:'649'      DOI:'10.1002/jccs.201300133'      Title:'Improvement of GC-MS Analysis of Shahrbabak Ziziphora tenuior Essential Oil by Using Multivariate Curve Resolution Approaches'
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