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Butyl hexanoate
PHCD compound ID : 2293
Chemical Names :
Butyl hexanoate
Molecular Formula : C10H20O2
Molecular Weight : 172.14633
More Details :
Names & Synonyms: butyl hexanoate , hexanoic acid butyl ester
Smiles: CCCCCC(=O)OCCCC
InChi : InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChi Key : InChIKey=RPRPDTXKGSIXMD-UHFFFAOYSA-N
PubChem ID : 12294
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.713010
Hydrogen bond donor count : 0 Electric dipole moment : 2.051
XLogP : 3.551 VDW volume : 196.4603
Molecular weight : 172.14633 HOMO-LUMO gap : 11.915000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
463.      Journal:'J. Agric. Food Chem'      Year:'2007'      Volume:'55'      Page:'6087'      DOI:'10.1021/jf070464h'      Title:'Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities'
582.      Journal:'Food Chemistry'      Year:'2007'      Volume:'101'      Page:'1272'      DOI:'10.1016/j.foodchem.2005.12.029'      Title:'Flavour pro?le of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC–MS'
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