Skip Navigation Links
ScientificNameLabel
(E)-valerenyl isovalerate
PHCD compound ID : 3320
Chemical Names :
(E)-valerenyl isovalerate , trans-Valerenyl isovalerate
Molecular Formula : C20H32O2
Molecular Weight : 304.24023
More Details :
Names & Synonyms: [(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-allyl] 3-methylbutanoate , 3-methylbutanoic acid [(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enyl] ester , [(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enyl] 3-methylbutanoate , [(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-prop-2-enyl] 3-methylbutanoate , 3-methylbutyric acid [(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-allyl] ester
Smiles: CC(CC(=O)OC/C(=C/[C@@H]1CC[C@H]([C@@H]2C1=C(C)CC2)C)/C)C
InChi : InChI=1S/C20H32O2/c1-13(2)10-19(21)22-12-14(3)11-17-8-6-15(4)18-9-7-16(5)20(17)18/h11,13,15,17-18H,6-10,12H2,1-5H3/b14-11+/t15-,17+,18-/m1/s1
InChi Key : InChIKey=QFANMAOKAWEBQA-PDRRXJPUSA-N
PubChem ID : 91730081
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 8.805674
Hydrogen bond donor count : 0 Electric dipole moment : 2.492
XLogP : 5.75 VDW volume : 339.434311
Molecular weight : 304.24023 HOMO-LUMO gap : 9.642000
Herb list :
Refrences & Litretures:
  
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us