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ScientificNameLabel
6-Butyl-1,4-cycloheptadiene
PHCD compound ID : 5095
Chemical Names :
6-Butyl-1,4-cycloheptadiene
Molecular Formula : C11H18
Molecular Weight : 150.140851
More Details :
Names & Synonyms: 6-butylcyclohepta-1,4-diene
Smiles: CCCC[C@@H]1C=CCC=CC1
InChi : InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6-7,10-11H,2-3,5,8-9H2,1H3/t11-/m0/s1
InChi Key : InChIKey=IRKYSUMPMNRVDS-NSHDSACASA-N
PubChem ID : 556470
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.517236
Hydrogen bond donor count : 0 Electric dipole moment : 0.308
XLogP : 5.351 VDW volume : 181.182913
Molecular weight : 150.140851 HOMO-LUMO gap : 10.699000
Herb list :
Refrences & Litretures:
  
803.      Journal:'Acta Sci. Pol. Hortorum Cultus'      Year:'2016'      Volume:'15'      Page:'147'      DOI:''      Title:'The chemical composition of the essential oil of leaf celery (Apium graveolens L. var. Secalinum Alef.) under the plants’ irrigation and harvesting method'
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