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ScientificNameLabel
Nonanyl acetate
PHCD compound ID : 485
Chemical Names :
Nonanyl acetate
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: 3,5,5-trimethylhexyl acetate , acetic acid 3,5,5-trimethylhexyl ester , 3,5,5-trimethylhexyl ethanoate
Smiles: C[C@H](CC(C)(C)C)CCOC(=O)C
InChi : InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3/t9-/m0/s1
InChi Key : InChIKey=DGKXDLCVQSQVBC-VIFPVBQESA-N
PubChem ID : 42745
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.729260
Hydrogen bond donor count : 0 Electric dipole moment : 2.037
XLogP : 4.351 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.907000
Herb list :
Refrences & Litretures:
  
30.      Journal:'Phytochemistry'      Year:'2005'      Volume:'66'      Page:'507'      DOI:'10.1016/j.phytochem.2005.01.007'      Title:'Identi?cation of an EcoRI restriction site for a rapid and precise determination of ?-asarone-free Acorus calamus cytotypes'
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