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ScientificNameLabel
1-Methylhexyl hexanoate
PHCD compound ID : 2329
Chemical Names :
1-Methylhexyl hexanoate
Molecular Formula : C13H26O2
Molecular Weight : 214.19328
More Details :
Names & Synonyms: 1-methylhexyl hexanoate , hexanoic acid heptan-2-yl ester , heptan-2-yl hexanoate , hexanoic acid 1-methylhexyl ester
Smiles: CCCCC[C@H](OC(=O)CCCCC)C
InChi : InChI=1S/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
InChi Key : InChIKey=PPQPRIGCIRJGJH-GFCCVEGCSA-N
PubChem ID : 97881
Rotatable bond count : 10 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 10.589796
Hydrogen bond donor count : 0 Electric dipole moment : 2.211
XLogP : 5.149 VDW volume : 248.348254
Molecular weight : 214.19328 HOMO-LUMO gap : 11.832000
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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