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ScientificNameLabel
Heptyl acetate
PHCD compound ID : 5379
Chemical Names :
Heptyl acetate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: heptyl acetate , acetic acid heptyl ester , heptyl ethanoate
Smiles: CCCCCCCOC(=O)C
InChi : InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChi Key : InChIKey=ZCZSIDMEHXZRLG-UHFFFAOYSA-N
PubChem ID : 8159
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.832871
Hydrogen bond donor count : 0 Electric dipole moment : 2.185
XLogP : 3.298 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.975000
Herb list :
Refrences & Litretures:
  
888.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1996'      Volume:'11'      Page:'57'      DOI:'10.1002/(SICI)1099-1026(199601)11:1<57::AID-FFJ549>3.0.CO;2-K'      Title:'Volatile Components of the Rhizomes of Rheum palmatum L'
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