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ScientificNameLabel
2-Oxocycloheptyl acetate
PHCD compound ID : 1238
Chemical Names :
2-Oxocycloheptyl acetate
Molecular Formula : C9H14O3
Molecular Weight : 170.094294
More Details :
Names & Synonyms: (2-oxocycloheptyl) acetate , acetic acid (2-oxocycloheptyl) ester , (2-oxidanylidenecycloheptyl) ethanoate , acetic acid (2-ketocycloheptyl) ester
Smiles: CC(=O)O[C@@H]1CCCCCC1=O
InChi : InChI=1S/C9H14O3/c1-7(10)12-9-6-4-2-3-5-8(9)11/h9H,2-6H2,1H3/t9-/m1/s1
InChi Key : InChIKey=RFXWFERXMBIZEI-SECBINFHSA-N
PubChem ID : 557310
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.884228
Hydrogen bond donor count : 0 Electric dipole moment : 5.043
XLogP : 1.254 VDW volume : 172.961624
Molecular weight : 170.094294 HOMO-LUMO gap : 10.698000
Herb list :
Refrences & Litretures:
  
130.      Journal:'J. Sci. Res'      Year:'2009'      Volume:'1'      Page:'387'      DOI:'10.3329/jsr.v1i2.1760'      Title:'Constituents of Peel and Leaf Essential Oils of Citrus Medica L'
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