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ScientificNameLabel
2-Methylbutyl isobutyrate
PHCD compound ID : 1362
Chemical Names :
Propanoic acid,2-methyl-2-methyl buthyl ester , 2-Methylbutyl isobutyrate
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: 2-methylbutyl 2-methylpropanoate , 2-methylpropanoic acid 2-methylbutyl ester , 2-methylpropionic acid 2-methylbutyl ester
Smiles: CC[C@H](COC(=O)C(C)C)C
InChi : InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChi Key : InChIKey=DUAXUBMIVRZGCO-MRVPVSSYSA-N
PubChem ID : 97883
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.536838
Hydrogen bond donor count : 0 Electric dipole moment : 1.828
XLogP : 2.434 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.788000
Herb list :
Refrences & Litretures:
  
145.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2012'      Volume:'15'      Page:'645'      DOI:'10.1080/0972060X.2012.10644099'      Title:'The Frist Research on The Essential Oil of Iranian Rice (Oryza sativa L.)'
342.      Journal:'Sci. Pharm'      Year:'2006'      Volume:'74'      Page:'189'      DOI:'10.3797/scipharm.2006.74.189'      Title:'Antimicrobial testings, gas chromatographic analysis and olfactory evaluation of an essential oil of hop cones (Humulus lupulus L.) from Bavaria and some of its main compounds'
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