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COCONUT Compound

METHYL BENZOATE

CNP0233777.0 · C8H8O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMETHYL BENZOATE
IUPAC Namemethyl benzoate
COCONUT IDCNP0233777.0
CAS93-58-3
InChIKeyQPJVMBTYPHYUOC-UHFFFAOYSA-N
InChIInChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
SMILESCOC(=O)C1=CC=CC=C1

Properties

Molecular FormulaC8H8O2
Molecular Weight136.15
Exact Mass136.05243
Log P (ALogP)1.47
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness-0.34

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassSimple phenolic acids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (57)

  1. 10.1002/FFJ.1187
  2. 10.1002/FFJ.1248
  3. 10.1002/FFJ.1804
  4. 10.1002/FFJ.2730070108
  5. 10.1002/FFJ.2730100408
  6. 10.1002/HLCA.19720550603
  7. 10.1002/JSFA.2740340112
  8. 10.1002/JSFA.2740360908
  9. 10.1007/BF00629664
  10. 10.1007/BF00629777
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  14. 10.1016/0305-1978(87)90058-5
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  16. 10.1016/J.FOODCHEM.2013.11.092
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  23. 10.1016/S0031-9422(00)97781-1
  24. 10.1016/S0031-9422(02)00208-X
  25. 10.1016/j.foodchem.2020.127109
  26. 10.1016/j.lwt.2023.115213
  27. 10.1021/BK-1993-0525.CH013
  28. 10.1021/JF00008A025
  29. 10.1021/JF00062A009
  30. 10.1021/JF00062A024
  31. 10.1021/JF00069A028
  32. 10.1021/JF00069A050
  33. 10.1021/JF00085A053
  34. 10.1021/JF00094A032
  35. 10.1021/JF00112A014
  36. 10.1021/JF0402633
  37. 10.1021/JF60209A051
  38. 10.1021/JF950275B
  39. 10.1038/SREP36966
  40. 10.1055/S-2007-969917

Showing 40 of 57. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.