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ScientificNameLabel
Isobutyl benzoate
PHCD compound ID : 5075
Chemical Names :
Isobutyl benzoate
Molecular Formula : C11H14O2
Molecular Weight : 178.09938
More Details :
Names & Synonyms: isobutyl benzoate , benzoic acid 2-methylpropyl ester , 2-methylpropyl benzoate , benzoic acid isobutyl ester
Smiles: CC(COC(=O)c1ccccc1)C
InChi : InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChi Key : InChIKey=KYZHGEFMXZOSJN-UHFFFAOYSA-N
PubChem ID : 61048
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.122030
Hydrogen bond donor count : 0 Electric dipole moment : 2.271
XLogP : 2.381 VDW volume : 182.590449
Molecular weight : 178.09938 HOMO-LUMO gap : 9.567000
Herb list :
Refrences & Litretures:
  
791.      Journal:'African Journal of Biotechnology'      Year:'2010'      Volume:'9'      Page:'4264'      DOI:''      Title:'Chemical composition and antioxidant properties of the essential oil and methanol extracts of rhizoma Alpinia officinarum from China in vitro'
975.      Journal:'Flavour Fragr. J'      Year:'1998'      Volume:'13'      Page:'373'      DOI:'10.1002/(SICI)1099-1026(199811/12)13:6<373::AID-FFJ749>3.0.CO;2-G'      Title:'Constituents of the essential oil of Solidago virgaurea L'
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