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ScientificNameLabel
2-Phenethyl isothiocyanate
PHCD compound ID : 1600
Chemical Names :
2-phenylethyl isothiocyanate , 2-Phenethyl isothiocyanate , Phenylethyl isothiocyanate
Molecular Formula : C9H9N1S1
Molecular Weight : 163.04557
More Details :
Names & Synonyms: 2-isothiocyanatoethylbenzene
Smiles: S=C=NCCc1ccccc1
InChi : InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChi Key : InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N
PubChem ID : 16741
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.790296
Hydrogen bond donor count : 0 Electric dipole moment : 4.448
XLogP : 3.124 VDW volume : 157.287352
Molecular weight : 163.04557 HOMO-LUMO gap : 8.369000
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'
301.      Journal:'Journal of Chromatography A'      Year:'930'      Volume:'2001'      Page:'1'      DOI:''      Title:'Comparison of simultaneous distillation extraction and solid-phase microextraction for the determination of volatile ?avor components'
302.      Journal:'Food Chemistry'      Year:'2014'      Volume:'165'      Page:'560'      DOI:'10.1016/j.foodchem.2014.05.126'      Title:'Chemical composition, antimicrobial property and microencapsulation of Mustard (Sinapis alba) seed essential oil by complex coacervation'
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'
508.      Journal:'Flavour Fragr. J'      Year:'2005'      Volume:'20'      Page:'158'      DOI:'10.1002/ffj.1335'      Title:'Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey'
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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