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ScientificNameLabel
2-Octanol benzoate
PHCD compound ID : 40
Chemical Names :
2-Octanol benzoate
Molecular Formula : C15H22O2
Molecular Weight : 234.16198
More Details :
Names & Synonyms: 1-methylheptyl benzoate , benzoic acid octan-2-yl ester , octan-2-yl benzoate , benzoic acid 1-methylheptyl ester
Smiles: CCCCCC[C@H](OC(=O)c1ccccc1)C
InChi : InChI=1S/C15H22O2/c1-3-4-5-7-10-13(2)17-15(16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-/m1/s1
InChi Key : InChIKey=WARXKCSTKHDFFE-CYBMUJFWSA-N
PubChem ID : 243800
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.084288
Hydrogen bond donor count : 0 Electric dipole moment : 2.240
XLogP : 4.82 VDW volume : 251.774388
Molecular weight : 234.16198 HOMO-LUMO gap : 9.573000
Herb list :
Refrences & Litretures:
  
2.      Journal:'Z. Naturforsch'      Year:'2005'      Volume:'60'      Page:'707'      DOI:''      Title:'Antimicrobial Activity and Main Chemical Composition of Two Smoke Condensates from Peganum harmala Seeds'
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