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ScientificNameLabel
1-Methylbutyl butanoate
PHCD compound ID : 2310
Chemical Names :
1-Methylbutyl butanoate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: 1-methylbutyl butanoate , butanoic acid pentan-2-yl ester , pentan-2-yl butanoate , butyric acid 1-methylbutyl ester
Smiles: CCC[C@@H](OC(=O)CCC)C
InChi : InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChi Key : InChIKey=DJOCFLQKCMWABC-QMMMGPOBSA-N
PubChem ID : 43263
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.608461
Hydrogen bond donor count : 0 Electric dipole moment : 2.071
XLogP : 2.873 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.882000
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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