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ScientificNameLabel
Acetoxyvaleranone
PHCD compound ID : 3311
Chemical Names :
Acetoxyvaleranone , 15-acetoxyvaleranone
Molecular Formula : C15H24O3
Molecular Weight : 252.172545
More Details :
Names & Synonyms: 2-[(2S)-8-oxodecalin-2-yl]propyl acetate , acetic acid 2-[(2S)-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl]propyl ester , 2-[(2S)-8-oxo-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl]propyl acetate , 2-[(2S)-8-oxidanylidene-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalen-2-yl]propyl ethanoate , acetic acid 2-[(2S)-8-ketodecalin-2-yl]propyl ester
Smiles: CC(=O)OC[C@H]([C@H]1CC[C@H]2[C@@H](C1)C(=O)CCC2)C
InChi : InChI=1S/C15H24O3/c1-10(9-18-11(2)16)13-7-6-12-4-3-5-15(17)14(12)8-13/h10,12-14H,3-9H2,1-2H3/t10-,12+,13+,14-/m1/s1
InChi Key : InChIKey=ILHUDFNDVUZIET-VZZFWQQMSA-N
PubChem ID : 6429337
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.741293
Hydrogen bond donor count : 0 Electric dipole moment : 2.771
XLogP : 2.868 VDW volume : 264.381073
Molecular weight : 252.172545 HOMO-LUMO gap : 10.770000
Herb list :
Refrences & Litretures:
  
450.      Journal:'Journal of Chromatography A'      Year:'2008'      Volume:'1180'      Page:'159'      DOI:'10.1016/j.chroma.2007.12.011'      Title:'Essential oil composition of Valeriana officinalis L. roots cultivated in Iran Comparative analysis between supercritical CO2 extraction and hydrodistillation'
452.      Journal:'J. Agric. Food Chem'      Year:'2004'      Volume:'52'      Page:'3915'      DOI:'10.1021/jf0353990'      Title:'Essential Oil of Valeriana officinalis L. Cultivars and Their Antimicrobial Activity As Influenced by Harvesting Time under Commercial Organic Cultivation'
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