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ScientificNameLabel
3-buthylphtalide
PHCD compound ID : 3095
Chemical Names :
3-buthylphtalide , 3N butyl phthalide , 3-Butylphthalide
Molecular Formula : C12H14O2
Molecular Weight : 190.09938
More Details :
Names & Synonyms: 3-butyl-3H-isobenzofuran-1-one , 3-butyl-3H-2-benzofuran-1-one , 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-/m1/s1
InChi Key : InChIKey=HJXMNVQARNZTEE-LLVKDONJSA-N
PubChem ID : 61361
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.199174
Hydrogen bond donor count : 0 Electric dipole moment : 4.905
XLogP : 2.757 VDW volume : 187.529975
Molecular weight : 190.09938 HOMO-LUMO gap : 9.397000
Herb list :
Refrences & Litretures:
  
406.      Journal:'J. Agric. Food Chem'      Year:'2010'      Volume:'58'      Page:'10410'      DOI:'10.1021/jf102248j'      Title:'Essential Oils, Phenolics, and Antioxidant Activities of Different Parts of Cumin (Cuminum cyminum L.)'
757.      Journal:'CLINICS'      Year:'2011'      Volume:'66'      Page:'843'      DOI:'10.1590/S1807-59322011000500022'      Title:'Chemical composition of the essential oil from Kelussia odoratissima Mozaff. and the evaluation of its sedative and anxiolytic effects in mice'
758.      Journal:'Chemistry of Natural Compounds'      Year:'2010'      Volume:'46'      Page:'813'      DOI:'10.1007/s10600-010-9754-7'      Title:'CHEMICAL CHARACTERISTICS OF THE SEED OF IRANIAN ENDEMIC PLANT Kelussia odoratissima'
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