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ScientificNameLabel
1-Methylbutyl hexanoate
PHCD compound ID : 2296
Chemical Names :
1-Methylbutyl hexanoate
Molecular Formula : C11H22O2
Molecular Weight : 186.16198
More Details :
Names & Synonyms: 1-methylbutyl hexanoate , hexanoic acid pentan-2-yl ester , pentan-2-yl hexanoate , hexanoic acid 1-methylbutyl ester
Smiles: CCCCCC(=O)O[C@@H](CCC)C
InChi : InChI=1S/C11H22O2/c1-4-6-7-9-11(12)13-10(3)8-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1
InChi Key : InChIKey=LDSKHRQOZJYTFX-SNVBAGLBSA-N
PubChem ID : 208867
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.594166
Hydrogen bond donor count : 0 Electric dipole moment : 2.040
XLogP : 4.011 VDW volume : 213.756284
Molecular weight : 186.16198 HOMO-LUMO gap : 11.867000
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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