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ScientificNameLabel
Citronellyl butanoate
PHCD compound ID : 1117
Chemical Names :
Citronellyl n-butyrate , Citronellyl butanoate , N-butyrate de citronellyl
Molecular Formula : C14H26O2
Molecular Weight : 226.19328
More Details :
Names & Synonyms: 3,7-dimethyloct-6-enyl butanoate , butanoic acid 3,7-dimethyloct-6-enyl ester , butyric acid 3,7-dimethyloct-6-enyl ester
Smiles: CCCC(=O)OCC[C@@H](CCC=C(C)C)C
InChi : InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1
InChi Key : InChIKey=XQPZQXTWYZAXAK-CYBMUJFWSA-N
PubChem ID : 8835
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.133964
Hydrogen bond donor count : 0 Electric dipole moment : 1.522
XLogP : 4.848 VDW volume : 263.007779
Molecular weight : 226.19328 HOMO-LUMO gap : 10.437000
Herb list :
Refrences & Litretures:
  
114.      Journal:'J. Mater. Environ. Sci'      Year:'2015'      Volume:'6'      Page:'207'      DOI:''      Title:'Chemical composition of the essential oils from leaves of Melissa officinalis extracted by hydrodistillation, steam distillation, organic solvent and microwave hydrodistillation'
426.      Journal:'Jordan Journal of Biological Sciences'      Year:'2015'      Volume:'8'      Page:'139'      DOI:''      Title:'The Chemical Composition and the Antibacterial Properties of Ruta graveolens L. Essential Oil Grown in Northern Jordan'
456.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2013'      Volume:'16'      Page:'781'      DOI:'10.1080/0972060X.2013.813275'      Title:'Chemical Composition of the Essential Oil of Nigella sativa Seeds Extracted by Microwave Steam Distillation'
459.      Journal:'Flavour Fragr. J'      Year:'2007'      Volume:'22'      Page:'148'      DOI:'10.1002/ffj.1773'      Title:'Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation'
704.      Journal:'Journal of Biologically Active Products from Nature'      Year:'2015'      Volume:'5'      Page:'1'      DOI:''      Title:'Chemical Composition and Antimicrobial Activity of the Essential Oil of Eugenia caryophyllata Cloves Extracted by Conventional and Microwave Techniques'
874.      Journal:'CHEMIJA'      Year:'2007'      Volume:'18'      Page:'44'      DOI:''      Title:'Influence of urban environment on chemical composition of essential oil of Tilia cordata'
877.      Journal:'Journal of Applied Pharmaceutical Science'      Year:'2014'      Volume:'4'      Page:'1'      DOI:'10.7324/JAPS.2014.40301'      Title:'Chemical composition, antifungal and antioxidant activity of Pelargonium graveolens essential oil'
878.      Journal:'Iran J Microbiol'      Year:'2012'      Volume:'4'      Page:'171'      DOI:''      Title:'Antibacterial activity and composition of essential oils from Pelargonium graveolens L’Her and Vitex agnus-castus L'
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