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2,6 Cresotic acid methyl ester
PHCD compound ID : 4174
Chemical Names :
2,6 Cresotic acid methyl ester
Molecular Formula : C9H10O3
Molecular Weight : 166.062994
More Details :
Names & Synonyms: methyl 2-hydroxy-6-methyl-benzoate , 2-hydroxy-6-methylbenzoic acid methyl ester , methyl 2-hydroxy-6-methylbenzoate , methyl 2-methyl-6-oxidanyl-benzoate , 2-hydroxy-6-methyl-benzoic acid methyl ester
Smiles: COC(=O)c1c(C)cccc1O
InChi : InChI=1S/C9H10O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5,10H,1-2H3
InChi Key : InChIKey=GPNCYIZKJTXKRO-UHFFFAOYSA-N
PubChem ID : 584223
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.427401
Hydrogen bond donor count : 1 Electric dipole moment : 2.690
XLogP : 1.621 VDW volume : 156.788707
Molecular weight : 166.062994 HOMO-LUMO gap : 9.075000
Herb list :
Refrences & Litretures:
  
582.      Journal:'Food Chemistry'      Year:'2007'      Volume:'101'      Page:'1272'      DOI:'10.1016/j.foodchem.2005.12.029'      Title:'Flavour pro?le of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC–MS'
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