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ScientificNameLabel
1-Methyloctyl butanoate
PHCD compound ID : 2316
Chemical Names :
1-Methyloctyl butanoate
Molecular Formula : C13H26O2
Molecular Weight : 214.19328
More Details :
Names & Synonyms: 1-methyloctyl butanoate , butanoic acid nonan-2-yl ester , nonan-2-yl butanoate , butyric acid 1-methyloctyl ester
Smiles: CCCCCCC[C@H](OC(=O)CCC)C
InChi : InChI=1S/C13H26O2/c1-4-6-7-8-9-11-12(3)15-13(14)10-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
InChi Key : InChIKey=HDDMRYSBWLSCQP-GFCCVEGCSA-N
PubChem ID : 551252
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 10.607312
Hydrogen bond donor count : 0 Electric dipole moment : 2.071
XLogP : 5.149 VDW volume : 248.348254
Molecular weight : 214.19328 HOMO-LUMO gap : 11.881000
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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