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ScientificNameLabel
Isopropyl octanoate
PHCD compound ID : 2335
Chemical Names :
Isopropyl octanoate
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: isopropyl octanoate , octanoic acid propan-2-yl ester , propan-2-yl octanoate , caprylic acid isopropyl ester
Smiles: CCCCCCCC(=O)OC(C)C
InChi : InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3
InChi Key : InChIKey=WCGIIHOFOFCKSM-UHFFFAOYSA-N
PubChem ID : 21606
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.578670
Hydrogen bond donor count : 0 Electric dipole moment : 2.266
XLogP : 4.222 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.829000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
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