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ScientificNameLabel
Isoshybunone
PHCD compound ID : 473
Chemical Names :
isoshyobunone , iso-Shyobunone , Isoshybunone
Molecular Formula : C15H24O1
Molecular Weight : 220.182715
More Details :
Names & Synonyms: (3S,6S)-6-isopropyl-2-isopropylidene-3-methyl-3-vinyl-cyclohexanone , (3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidene-1-cyclohexanone , (3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one , (3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidene-cyclohexan-1-one
Smiles: C=C[C@]1(C)CC[C@H](C(=O)C1=C(C)C)C(C)C
InChi : InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1
InChi Key : InChIKey=YMIHAYABXZORPU-SWLSCSKDSA-N
PubChem ID : 5318673
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.373256
Hydrogen bond donor count : 0 Electric dipole moment : 3.195
XLogP : 4.726 VDW volume : 256.52062
Molecular weight : 220.182715 HOMO-LUMO gap : 9.824000
Herb list :
Refrences & Litretures:
  
29.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'250'      DOI:''      Title:'Aromas from Quebec. I. Composition of the essential oil of the rhizomes of Acorus calamus L'
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'
735.      Journal:'J. Mater. Environ. Sci'      Year:'2015'      Volume:'6'      Page:'784'      DOI:''      Title:'Chemical composition and antioxidant activity of the essential oil and the methanol extract of Algerian wild carrot Daucus carota L. ssp. carota. (L.) Thell'
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