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ScientificNameLabel
2-Methylbutyl-3-phenyl-propionate
PHCD compound ID : 1444
Chemical Names :
2-Methylbutyl-3-phenyl-propionate
Molecular Formula : C14H20O2
Molecular Weight : 220.14633
More Details :
Names & Synonyms: 2-methylbutyl 3-phenylpropanoate , 3-phenylpropanoic acid 2-methylbutyl ester , 3-phenylpropionic acid 2-methylbutyl ester
Smiles: CC[C@H](COC(=O)CCc1ccccc1)C
InChi : InChI=1S/C14H20O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3/t12-/m1/s1
InChi Key : InChIKey=VZQROVHKJNZZDN-GFCCVEGCSA-N
PubChem ID : 6429045
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.640459
Hydrogen bond donor count : 0 Electric dipole moment : 2.050
XLogP : 3.601 VDW volume : 234.478403
Molecular weight : 220.14633 HOMO-LUMO gap : 9.798000
Herb list :
Refrences & Litretures:
  
154.      Journal:'Flavour Fragr. J'      Year:'1997'      Volume:'12'      Page:'71'      DOI:''      Title:'Constituents of the Essential Oil of Achillea eriophora DC'
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