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ScientificNameLabel
5-Methylhexanenitrle
PHCD compound ID : 2617
Chemical Names :
5-Methylhexanenitrle , 5-metyl hexanenitrile
Molecular Formula : C7H13N1
Molecular Weight : 111.104799
More Details :
Names & Synonyms: 5-methylhexanenitrile
Smiles: N#CCCCC(C)C
InChi : InChI=1S/C7H13N/c1-7(2)5-3-4-6-8/h7H,3-5H2,1-2H3
InChi Key : InChIKey=CHWIKAJVZUSSML-UHFFFAOYSA-N
PubChem ID : 29593
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 11.520231
Hydrogen bond donor count : 0 Electric dipole moment : 4.156
XLogP : 2.499 VDW volume : 135.352194
Molecular weight : 111.104799 HOMO-LUMO gap : 12.749000
Herb list :
Refrences & Litretures:
  
304.      Journal:'Research Journal of Pharmaceutical, Biological and Chemical Sciences'      Year:'2011'      Volume:'2'      Page:'1136'      DOI:''      Title:'Chemical Composition and Antimicrobial Activity of the Essential Oil from Sinapis alba L. and Sinapis arvensis L. (Brassicaceae) growing wild in Jordan'
753.      Journal:'Journal of Essential Oil Research'      Year:'2006'      Volume:'18'      Page:'508'      DOI:'org/10.1080/10412905.2006.9699155'      Title:'Identification of the Key Aroma Compounds in Dried Roots of Isatis tinctoria'
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