Skip Navigation Links
ScientificNameLabel
2-Methylpropanoic acid,1-(1,1-dimethylethyl)-2-methyl-1,3-propanediyl ester
PHCD compound ID : 4641
Chemical Names :
2-Methylpropanoic acid,1-(1,1-dimethylethyl)-2-methyl-1,3-propanediyl ester
Molecular Formula : C15H28O4
Molecular Weight : 272.198759
More Details :
Names & Synonyms: [1,3,3-trimethyl-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate , 2-methylpropanoic acid [4,4-dimethyl-3-(2-methyl-1-oxopropoxy)pentan-2-yl] ester , [4,4-dimethyl-3-(2-methylpropanoyloxy)pentan-2-yl] 2-methylpropanoate , 2-methylpropionic acid (2-isobutyryloxy-1,3,3-trimethyl-butyl) ester
Smiles: O=C(C(C)C)O[C@@H]([C@H](C(C)(C)C)OC(=O)C(C)C)C
InChi : InChI=1S/C15H28O4/c1-9(2)13(16)18-11(5)12(15(6,7)8)19-14(17)10(3)4/h9-12H,1-8H3/t11-,12-/m1/s1
InChi Key : InChIKey=FERSOBASMASJSG-VXGBXAGGSA-N
PubChem ID : 91753768
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 10.372149
Hydrogen bond donor count : 0 Electric dipole moment : 0.868
XLogP : 3.334 VDW volume : 297.884217
Molecular weight : 272.198759 HOMO-LUMO gap : 11.544000
Herb list :
Refrences & Litretures:
  
732.      Journal:'Chromatographia'      Year:'2011'      Volume:'73'      Page:'s163'      DOI:'10.1007/s10337-011-1910-0'      Title:'Chemical Composition and Chemometric Analysis of Variation in Essential Oils of Calendula officinalis L. during Vegetation Stages'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us