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ScientificNameLabel
Phenyl ethyl 3-methyl butanoate
PHCD compound ID : 1880
Chemical Names :
Phenyl ethyl 3-methyl butanoate
Molecular Formula : C13H18O2
Molecular Weight : 206.13068
More Details :
Names & Synonyms: 2-phenylethyl 3-methylbutanoate , 3-methylbutanoic acid 2-phenylethyl ester , 3-methylbutyric acid phenethyl ester
Smiles: CC(CC(=O)OCCc1ccccc1)C
InChi : InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChi Key : InChIKey=JIMGVOCOYZFDKB-UHFFFAOYSA-N
PubChem ID : 8792
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.408755
Hydrogen bond donor count : 0 Electric dipole moment : 1.878
XLogP : 3.243 VDW volume : 217.182419
Molecular weight : 206.13068 HOMO-LUMO gap : 9.756000
Herb list :
Refrences & Litretures:
  
222.      Journal:'Journal of Herbal Drugs'      Year:'2014'      Volume:'5'      Page:'33'      DOI:''      Title:'Essential oil composition of Pennyroyal (Mentha pulegium L.) from Southern Iran'
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