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ScientificNameLabel
2-(E)-heptenyl acetate
PHCD compound ID : 3359
Chemical Names :
2-(E)-heptenyl acetate
Molecular Formula : C9H16O2
Molecular Weight : 156.11503
More Details :
Names & Synonyms: [(E)-hept-2-enyl] acetate , acetic acid [(E)-hept-2-enyl] ester , [(E)-hept-2-enyl] ethanoate
Smiles: CCCC/C=C/COC(=O)C
InChi : InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3/b7-6+
InChi Key : InChIKey=AWCPMVVOGVEPRC-VOTSOKGWSA-N
PubChem ID : 5363203
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.860021
Hydrogen bond donor count : 0 Electric dipole moment : 2.130
XLogP : 2.982 VDW volume : 176.527856
Molecular weight : 156.11503 HOMO-LUMO gap : 10.764000
Herb list :
Refrences & Litretures:
  
457.      Journal:'Food Chemistry'      Year:'2011'      Volume:'129'      Page:'1469'      DOI:'10.1016/j.foodchem.2011.05.117'      Title:'Chemical composition, antimicrobial potential against cariogenic bacteria and cytotoxic activity of Tunisian Nigella sativa essential oil and thymoquinone'
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