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ScientificNameLabel
Acetol acetate
PHCD compound ID : 4596
Chemical Names :
1-Acetyloxy-2-propanone , Acetol acetate
Molecular Formula : C5H8O3
Molecular Weight : 116.047344
More Details :
Names & Synonyms: acetonyl acetate , acetic acid 2-oxopropyl ester , 2-oxopropyl acetate , 2-oxidanylidenepropyl ethanoate , acetic acid acetonyl ester
Smiles: CC(=O)OCC(=O)C
InChi : InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
InChi Key : InChIKey=DBERHVIZRVGDFO-UHFFFAOYSA-N
PubChem ID : 11593
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.325002
Hydrogen bond donor count : 0 Electric dipole moment : 1.057
XLogP : -0.112 VDW volume : 116.134145
Molecular weight : 116.047344 HOMO-LUMO gap : 10.975000
Herb list :
Refrences & Litretures:
  
711.      Journal:'Food Chemistry'      Year:'2001'      Volume:'74'      Page:'443'      DOI:''      Title:'Antioxidant property of aroma extract isolated from clove buds [Syzygium aromaticum (L.) Merr. et Perry]'
772.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2012'      Volume:'15'      Page:'964'      DOI:'10.1080/0972060X.2012.10662600'      Title:'Difference in Essential Oil Composition of Rhizome of Polygonum bistorta L. from Different Asian Regions and Evaluation of its Antibacterial Activity'
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