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ScientificNameLabel
2-Ethylbutanoate 3-methylbutyle
PHCD compound ID : 2878
Chemical Names :
2-Ethylbutanoate 3-methylbutyle
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: isopentyl 2-ethylbutanoate , 2-ethylbutanoic acid 3-methylbutyl ester , 3-methylbutyl 2-ethylbutanoate , 2-ethylbutyric acid isoamyl ester
Smiles: CCC(C(=O)OCCC(C)C)CC
InChi : InChI=1S/C11H22O2/c1-5-10(6-2)11(12)13-8-7-9(3)4/h9-10H,5-8H2,1-4H3
InChi Key : InChIKey=MRLMZALHISCUEC-UHFFFAOYSA-N
PubChem ID : 227862
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.447143
Hydrogen bond donor count : 0 Electric dipole moment : 1.887
XLogP : 3.783 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.768000
Herb list :
Refrences & Litretures:
  
364.      Journal:'Food Chemistry'      Year:'2008'      Volume:'110'      Page:'501'      DOI:'10.1016/j.foodchem.2008.02.018'      Title:'Comparative essential oil composition of flowers, leaves and stems of basil (Ocimum basilicum L.) used as herb'
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