Skip Navigation Links
ScientificNameLabel
3-Methyl–2-furancarboxylic acid
PHCD compound ID : 5410
Chemical Names :
3-Methyl–2-furancarboxylic acid
Molecular Formula : C6H6O3
Molecular Weight : 126.031694
More Details :
Names & Synonyms: 3-methylfuran-2-carboxylic acid , 3-methyl-2-furancarboxylic acid , 3-methyl-2-furoic acid
Smiles: OC(=O)c1occc1C
InChi : InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChi Key : InChIKey=BNYIQEFWGSXIKQ-UHFFFAOYSA-N
PubChem ID : 78127
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.854880
Hydrogen bond donor count : 1 Electric dipole moment : 2.024
XLogP : 0.518 VDW volume : 107.537212
Molecular weight : 126.031694 HOMO-LUMO gap : 9.293000
Herb list :
Refrences & Litretures:
  
895.      Journal:'Pharmaceutical Biology'      Year:'2003'      Volume:'41'      Page:'399'      DOI:'10.1076/phbi.41.6.399.17826'      Title:'Volatile Compounds in Crude Salvadora persica Extracts'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us