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ScientificNameLabel
epoxytagetone
PHCD compound ID : 2379
Chemical Names :
epoxytagetone
Molecular Formula : C10H16O2
Molecular Weight : 168.11503
More Details :
Names & Synonyms: 3-methyl-1-(3-methyl-3-vinyl-oxiran-2-yl)butan-1-one , 1-(3-ethenyl-3-methyl-2-oxiranyl)-3-methyl-1-butanone , 1-(3-ethenyl-3-methyloxiran-2-yl)-3-methylbutan-1-one , 1-(3-ethenyl-3-methyl-oxiran-2-yl)-3-methyl-butan-1-one
Smiles: C=C[C@@]1(C)O[C@@H]1C(=O)CC(C)C
InChi : InChI=1S/C10H16O2/c1-5-10(4)9(12-10)8(11)6-7(2)3/h5,7,9H,1,6H2,2-4H3/t9-,10-/m1/s1
InChi Key : InChIKey=ZWTQFBZSHCNGGC-NXEZZACHSA-N
PubChem ID : 91748342
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.898475
Hydrogen bond donor count : 0 Electric dipole moment : 3.936
XLogP : 1.718 VDW volume : 181.467382
Molecular weight : 168.11503 HOMO-LUMO gap : 10.233000
Herb list :
Refrences & Litretures:
  
264.      Journal:'J. Agric. Food Chem'      Year:'1990'      Volume:'38'      Page:'455'      DOI:''      Title:'Headspace Compounds from Flowers of Nicotiana tabacum and Related Species'
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