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ScientificNameLabel
2-Methylbutyl 2-methylbutyrate
PHCD compound ID : 206
Chemical Names :
2-Methyl butyl 2-methyl butanoate , 2-Methylbutyl 2-methylbutanoate , 2-Methylbutyl 2-methylbutyrate , Butyric acid,2-methyl-,2-methylbutyl ester
Molecular Formula : C10H20O2
Molecular Weight : 172.14633
More Details :
Names & Synonyms: 2-methylbutyl 2-methylbutanoate , 2-methylbutanoic acid 2-methylbutyl ester , 2-methylbutyric acid 2-methylbutyl ester
Smiles: CC[C@H](COC(=O)[C@H](CC)C)C
InChi : InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChi Key : InChIKey=PVYFCGRBIREQLL-BDAKNGLRSA-N
PubChem ID : 17129
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.481735
Hydrogen bond donor count : 0 Electric dipole moment : 2.056
XLogP : 3.003 VDW volume : 196.4603
Molecular weight : 172.14633 HOMO-LUMO gap : 11.770000
Herb list :
Refrences & Litretures:
  
13.      Journal:'Natural Product Communications'      Year:'2009'      Volume:'4'      Page:'283'      DOI:''      Title:'Antibacterial Activity and Composition of the Essential Oil of Nepeta menthoides from Iran'
262.      Journal:'J Sci Food Agric'      Year:'1997'      Volume:'74'      Page:'421'      DOI:''      Title:'Strawberry Flavour: Analysis and Biosynthesis'
341.      Journal:'Journal of Brewing and Distilling'      Year:'2011'      Volume:'2'      Page:'16'      DOI:''      Title:'Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing'
464.      Journal:'J. Agric. Food Chem'      Year:'2005'      Volume:'53'      Page:'7198'      DOI:'J. Agric. Food Chem'      Title:'Developmental and Varietal Differences in Volatile Ester Formation and Acetyl-CoA: Alcohol Acetyl Transferase Activities in Apple (Malus domestica Borkh.) Fruit'
660.      Journal:'Journal of Chromatography A'      Year:'2007'      Volume:'1150'      Page:'50'      DOI:'10.1016/j.chroma.2006.08.080'      Title:'Analysis of Artemisia annua L. volatile oil by comprehensive two-dimensional gas chromatography time-of-?ight mass spectrometry'
698.      Journal:'Journal of Essential Oil Research'      Year:'2015'      Volume:'27'      Page:'465'      DOI:'10.1080/10412905.2015.1065773'      Title:'Chemical composition of essential oils of leaves and flowers from five cultivars of myrtle (Myrtus communis L.)'
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