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ScientificNameLabel
Isobutyl tiglate
PHCD compound ID : 1202
Chemical Names :
Isobutyl tiglate
Molecular Formula : C9H16O2
Molecular Weight : 156.11503
More Details :
Names & Synonyms: isobutyl (E)-2-methylbut-2-enoate , (E)-2-methyl-2-butenoic acid 2-methylpropyl ester , 2-methylpropyl (E)-2-methylbut-2-enoate , (E)-2-methylbut-2-enoic acid isobutyl ester
Smiles: C/C=C(/C(=O)OCC(C)C)\C
InChi : InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5+
InChi Key : InChIKey=XDEGQMQKHFPBEW-VMPITWQZSA-N
PubChem ID : 5367806
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.006351
Hydrogen bond donor count : 0 Electric dipole moment : 2.408
XLogP : 2.316 VDW volume : 176.527856
Molecular weight : 156.11503 HOMO-LUMO gap : 10.113000
Herb list :
Refrences & Litretures:
  
123.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2015'      Volume:'18'      Page:'1321'      DOI:'10.1080/0972060X.2015.1024445'      Title:'Chemical Composition of Essential Oils from Aerial Parts of Ferula gummosa (Apiaceae) in Jajarm Region, Iran Using Traditional Hydrodistillation and Solvent-Free Microwave Extraction Methods: A Comparative Approach'
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