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ScientificNameLabel
Acorone
PHCD compound ID : 436
Chemical Names :
Acorone
Molecular Formula : C15H24O2
Molecular Weight : 236.17763
More Details :
Names & Synonyms: (1S,4R,5S,8R)-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-dione , (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione , (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-yl-spiro[4.5]decane-3,9-dione , (1S,4R,5S,8R)-4-isopropyl-1,8-dimethyl-spiro[4.5]decane-3,9-quinone
Smiles: CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@H](C(=O)C2)C)C)C
InChi : InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14+,15+/m1/s1
InChi Key : InChIKey=AGUISGUERLMHFF-PKIAMQTDSA-N
PubChem ID : 5316254
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.833755
Hydrogen bond donor count : 0 Electric dipole moment : 2.601
XLogP : 2.72 VDW volume : 255.590847
Molecular weight : 236.17763 HOMO-LUMO gap : 10.652000
Herb list :
Refrences & Litretures:
  
26.      Journal:'Molecules'      Year:'2013'      Volume:'18'      Page:'5684'      DOI:'10.3390/molecules18055684'      Title:'Identification of Insecticidal Constituents of the Essential Oil of Acorus calamus Rhizomes against Liposcelis bostrychophila Badonnel'
28.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'390'      DOI:''      Title:'Comparison of Volatile Constituents of Acorus calamus and Asarum europaeum Obtained by Different Techniques'
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'
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