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Eugenyl hexanoate
PHCD compound ID : 3342
Chemical Names :
Eugenyl hexanoate
Molecular Formula : C16H22O3
Molecular Weight : 262.156895
More Details :
Names & Synonyms: (4-allyl-2-methoxy-phenyl) hexanoate , hexanoic acid (2-methoxy-4-prop-2-enylphenyl) ester , (2-methoxy-4-prop-2-enylphenyl) hexanoate , (2-methoxy-4-prop-2-enyl-phenyl) hexanoate , hexanoic acid (4-allyl-2-methoxy-phenyl) ester
Smiles: CCCCCC(=O)Oc1ccc(cc1OC)CC=C
InChi : InChI=1S/C16H22O3/c1-4-6-7-9-16(17)19-14-11-10-13(8-5-2)12-15(14)18-3/h5,10-12H,2,4,6-9H2,1,3H3
InChi Key : InChIKey=CBTUXJRFSPCNEZ-UHFFFAOYSA-N
PubChem ID : 6428968
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.145704
Hydrogen bond donor count : 0 Electric dipole moment : 2.735
XLogP : 4.374 VDW volume : 275.224141
Molecular weight : 262.156895 HOMO-LUMO gap : 9.187000
Herb list :
Refrences & Litretures:
  
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
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