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ScientificNameLabel
3-e-butyldiene Phthalide
PHCD compound ID : 4194
Chemical Names :
(E)-3-butylidene phthalide , (E)-3-Butyldiene Phthalide , 3-e-butyldiene Phthalide
Molecular Formula : C12H12O2
Molecular Weight : 188.08373
More Details :
Names & Synonyms: (3E)-3-butylideneisobenzofuran-1-one , (3E)-3-butylidene-1-isobenzofuranone , (3E)-3-butylidene-2-benzofuran-1-one , (3E)-3-butylidenephthalide
Smiles: CCC/C=C\1/OC(=O)c2c1cccc2
InChi : InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+
InChi Key : InChIKey=WMBOCUXXNSOQHM-DHZHZOJOSA-N
PubChem ID : 5352899
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.343178
Hydrogen bond donor count : 0 Electric dipole moment : 5.166
XLogP : 2.74 VDW volume : 184.893517
Molecular weight : 188.08373 HOMO-LUMO gap : 8.227000
Herb list :
Refrences & Litretures:
  
596.      Journal:'J. Essent. Oil Res'      Year:'2008'      Volume:'20'      Page:'318'      DOI:'10.1080/10412905.2008.9700022'      Title:'Composition of the Essential Oil of Levisticum Offcinale W.D.J. Koch from Some European Countries'
754.      Journal:'Advanced Herbal Medicine'      Year:'2015'      Volume:'1'      Page:'21'      DOI:''      Title:'The essential oil composition of wild celery (Kelussia odoratissima Mozaff.): An Iranian endemic plant'
756.      Journal:'Journal of Herbs, Spices & Medicinal Plants'      Year:'2011'      Volume:'17'      Page:'62'      DOI:'10.1080/10496475.2011.560089'      Title:'Chemical Composition of Three Ecotypes of Wild Celery (Kelussia odoratissima)'
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