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ScientificNameLabel
n-Butyl pivalate
PHCD compound ID : 4371
Chemical Names :
n-Butyl pivalate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: butyl 2,2-dimethylpropanoate , 2,2-dimethylpropanoic acid butyl ester , 2,2-dimethylpropionic acid butyl ester
Smiles: CCCCOC(=O)C(C)(C)C
InChi : InChI=1S/C9H18O2/c1-5-6-7-11-8(10)9(2,3)4/h5-7H2,1-4H3
InChi Key : InChIKey=FCDMDSDHBVPGGE-UHFFFAOYSA-N
PubChem ID : 138420
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.420986
Hydrogen bond donor count : 0 Electric dipole moment : 2.251
XLogP : 2.338 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.695000
Herb list :
Refrences & Litretures:
  
648.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2013'      Volume:'16'      Page:'841'      DOI:'10.1080/0972060X.2013.862078'      Title:'Essential Oil Composition of Some Wild Populations of Heracleum persicum Desf. Ex Fischer Growing in Iran'
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