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ScientificNameLabel
3-n-Butyl phthalide
PHCD compound ID : 4687
Chemical Names :
3-n-Butyl phthalide
Molecular Formula : C12H14O2
Molecular Weight : 190.09938
More Details :
Names & Synonyms: (3S)-3-butyl-3H-isobenzofuran-1-one , (3S)-3-butyl-3H-2-benzofuran-1-one , (3S)-3-butylphthalide
Smiles: CCCC[C@@H]1OC(=O)c2c1cccc2
InChi : InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
InChi Key : InChIKey=HJXMNVQARNZTEE-NSHDSACASA-N
PubChem ID : 11116832
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.198969
Hydrogen bond donor count : 0 Electric dipole moment : 4.900
XLogP : 2.757 VDW volume : 187.529975
Molecular weight : 190.09938 HOMO-LUMO gap : 9.397000
Herb list :
Refrences & Litretures:
  
744.      Journal:'Research Journal of Pharmaceutical, Biological and Chemical Sciences'      Year:'2013'      Volume:'4'      Page:'640'      DOI:''      Title:'Chemical Composition of the Essential Oils from Flowers, Stems and Roots of Dorema ammoniacum D.Don from Iran'
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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