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ScientificNameLabel
heptyl isothiocyanate
PHCD compound ID : 1597
Chemical Names :
heptyl isothiocyanate
Molecular Formula : C8H15N1S1
Molecular Weight : 157.09252
More Details :
Names & Synonyms: 1-isothiocyanatoheptane
Smiles: CCCCCCCN=C=S
InChi : InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChi Key : InChIKey=LIPUQNPCPLDDBO-UHFFFAOYSA-N
PubChem ID : 78152
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.809430
Hydrogen bond donor count : 0 Electric dipole moment : 4.699
XLogP : 4.509 VDW volume : 171.157203
Molecular weight : 157.09252 HOMO-LUMO gap : 8.374000
Herb list :
Refrences & Litretures:
  
177.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'517'      DOI:'10.1080/10412905.2008.9700076'      Title:'Volatile Constituents of Leaves and Stems of Nasturtium officinale R. Br'
505.      Journal:'Microchemical Journal'      Year:'2009'      Volume:'93'      Page:'140'      DOI:'10.1016/j.microc.2009.05.011'      Title:'Evolution of Brassica rapa var. rapa L. volatile composition by HS-SPME and GC/IT-MS'
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