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ScientificNameLabel
3-Methylbutyl nonanoate
PHCD compound ID : 2340
Chemical Names :
3-Methylbutyl nonanoate
Molecular Formula : C14H28O2
Molecular Weight : 228.20893
More Details :
Names & Synonyms: isopentyl nonanoate , nonanoic acid 3-methylbutyl ester , 3-methylbutyl nonanoate , pelargonic acid isoamyl ester
Smiles: CCCCCCCCC(=O)OCCC(C)C
InChi : InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3
InChi Key : InChIKey=SHGMLOSSRPFLKG-UHFFFAOYSA-N
PubChem ID : 522676
Rotatable bond count : 11 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 10.675805
Hydrogen bond donor count : 0 Electric dipole moment : 1.981
XLogP : 5.766 VDW volume : 265.644238
Molecular weight : 228.20893 HOMO-LUMO gap : 11.893000
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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