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ScientificNameLabel
isoamyl butyrate
PHCD compound ID : 2311
Chemical Names :
3-Methylbutyl butanoate , Isopentyl n-butyrate , Isopentyl butanoate , isoamyl butyrate , butyric acid isopentyl ester
Molecular Formula : C9H18O2
Molecular Weight : 158.13068
More Details :
Names & Synonyms: isopentyl butanoate , butanoic acid 3-methylbutyl ester , 3-methylbutyl butanoate , butyric acid isoamyl ester
Smiles: CCCC(=O)OCCC(C)C
InChi : InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
InChi Key : InChIKey=PQLMXFQTAMDXIZ-UHFFFAOYSA-N
PubChem ID : 7795
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.673958
Hydrogen bond donor count : 0 Electric dipole moment : 1.948
XLogP : 2.921 VDW volume : 179.164315
Molecular weight : 158.13068 HOMO-LUMO gap : 11.907000
Herb list :
Refrences & Litretures:
  
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
457.      Journal:'Food Chemistry'      Year:'2011'      Volume:'129'      Page:'1469'      DOI:'10.1016/j.foodchem.2011.05.117'      Title:'Chemical composition, antimicrobial potential against cariogenic bacteria and cytotoxic activity of Tunisian Nigella sativa essential oil and thymoquinone'
632.      Journal:'J. Med. Plants Res'      Year:'2012'      Volume:'6'      Page:'5495'      DOI:'10.5897/JMPR12.318'      Title:'Analysis of essential oil from nine distinct genotypes of Iranian Damask rose (Rosa damascena Mill)'
649.      Journal:'Journal of Essential Oil Research'      Year:'2004'      Volume:'16'      Page:'296'      DOI:'10.1080/10412905.2004.9698725'      Title:'Analysis of the Oil of Heracleum persicum L. (Seeds and Stems)'
715.      Journal:'Z Naturforsch C'      Year:'2005'      Volume:'60'      Page:'369'      DOI:''      Title:'Chemical Composition of Hips Essential Oils of Some Rosa L. Species'
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