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ScientificNameLabel
Valerenal
PHCD compound ID : 2783
Chemical Names :
Valerenal
Molecular Formula : C15H22O1
Molecular Weight : 218.167065
More Details :
Names & Synonyms: (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enal , (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-2-propenal , (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal , (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-acrolein
Smiles: O=C/C(=C/[C@@H]1CC[C@H]([C@@H]2C1=C(C)CC2)C)/C
InChi : InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
InChi Key : InChIKey=RJZWGDPBGWGJNU-MTXIQXFFSA-N
PubChem ID : 6440942
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.013361
Hydrogen bond donor count : 0 Electric dipole moment : 3.677
XLogP : 4.187 VDW volume : 244.164161
Molecular weight : 218.167065 HOMO-LUMO gap : 8.908000
Herb list :
Refrences & Litretures:
  
328.      Journal:'Journal of Agricultural Science and Technology A'      Year:'2012'      Volume:'2'      Page:'392'      DOI:''      Title:'Comparison of Essential Oils in Aerial Parts of Artemisia Sieberi from Kashan Province of Iran'
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'
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
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