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ScientificNameLabel
Thymoquinone
PHCD compound ID : 826
Chemical Names :
Thymoquinone
Molecular Formula : C10H12O2
Molecular Weight : 164.08373
More Details :
Names & Synonyms: 2-isopropyl-5-methyl-1,4-benzoquinone , 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione , 2-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione , 2-isopropyl-5-methyl-p-benzoquinone
Smiles: CC(C1=CC(=O)C(=CC1=O)C)C
InChi : InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChi Key : InChIKey=KEQHJBNSCLWCAE-UHFFFAOYSA-N
PubChem ID : 10281
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.264469
Hydrogen bond donor count : 0 Electric dipole moment : 0.298
XLogP : 1.102 VDW volume : 176.194465
Molecular weight : 164.08373 HOMO-LUMO gap : 8.565000
Herb list :
Refrences & Litretures:
  
61.      Journal:'Talanta'      Year:'2008'      Volume:'76'      Page:'878'      DOI:'10.1016/j.talanta.2008.04.050'      Title:'Application of PLE for the determination of essential oil components from Thymus vulgaris L'
67.      Journal:'Innovative Food Science and Emerging Technologies'      Year:'2012'      Volume:'14'      Page:'85'      DOI:'10.1016/j.ifset.2012.01.002'      Title:'Comparison of ohmic-assisted hydrodistillation with traditional hydrodistillation for the extraction of essential oils from Thymus vulgaris L'
70.      Journal:'Journal of Pharmaceutical and Biomedical Analysis'      Year:'2002'      Volume:'29'      Page:'691'      DOI:''      Title:'GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle'
72.      Journal:'Industrial Crops and Products'      Year:'2006'      Volume:'24'      Page:'253'      DOI:'10.1016/j.indcrop.2006.06.011'      Title:'Seasonal variation of Thymus hyemalis Lange and Spanish Thymus vulgaris L. essential oils composition'
73.      Journal:'J. Sep. Sci'      Year:'2009'      Volume:'32'      Page:'3034'      DOI:'10.1002/jssc.200900214'      Title:'Static and dynamic superheated water extraction of essential oil components fromThymus vulgaris L'
80.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2013'      Volume:'16'      Page:'117'      DOI:'10.1080/0972060X.2013.764159'      Title:'Essential Oil Compositions of Thymus kotschyanus Boiss. Obtained by Hydrodistillation and Microwave Oven Distillation'
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'
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'
458.      Journal:'J Food Sci Technol'      Year:'2010'      Volume:'47'      Page:'598'      DOI:'10.1007/s13197-010-0109-y'      Title:'Chemical composition of Nigella sativa L. seed extracts obtained by supercritical carbon dioxide'
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'
460.      Journal:'J Sci Food Agric'      Year:'2005'      Volume:'85'      Page:'2297'      DOI:'10.1002/jsfa.2255'      Title:'Chemical constituents and antimicrobial and antioxidant potentials of essential oil and acetone extract of Nigella sativa seeds'
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