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COCONUT Compound

BENZYL ACETATE

CNP0361944.0 · C9H10O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBENZYL ACETATE
IUPAC Namebenzyl acetate
COCONUT IDCNP0361944.0
CAS140-11-4
InChIKeyQUKGYYKBILRGFE-UHFFFAOYSA-N
InChIInChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
SMILESCC(=O)OCC1=CC=CC=C1

Properties

Molecular FormulaC9H10O2
Molecular Weight150.18
Exact Mass150.06808
Log P (ALogP)1.75
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness0.20

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzyloxycarbonyls

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (32)

  1. 10.1002/CBDV.200590062
  2. 10.1002/FFJ.2730010305
  3. 10.1002/PTR.2124
  4. 10.1002/cbdv.200590062
  5. 10.1007/S004030050433
  6. 10.1016/0031-9422(94)00332-N
  7. 10.1016/0305-1978(96)00016-6
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.INDCROP.2012.02.029
  10. 10.1016/J.PHYTOCHEM.2003.08.004
  11. 10.1016/J.PHYTOCHEM.2005.07.016
  12. 10.1016/S0031-9422(96)00386-X
  13. 10.1016/S0031-9422(97)00141-6
  14. 10.1021/JF00008A025
  15. 10.1021/JF00025A025
  16. 10.1021/JF00069A028
  17. 10.1021/JF00112A014
  18. 10.1021/JF0402633
  19. 10.1021/NP50008A001
  20. 10.1071/CH9721921
  21. 10.1071/ch9721921
  22. 10.1080/10412905.1994.9698425
  23. 10.1080/10412905.1998.9700991
  24. 10.1088/1752-7155/8/1/014001
  25. 10.1111/J.1365-2621.1984.TB13669.X
  26. 10.1111/J.1365-2621.1987.TB14284.X
  27. 10.1271/BBB1961.45.373
  28. 10.1271/BBB1961.47.483
  29. 10.3109/13880209409083015
  30. 10.3891/ACTA.CHEM.SCAND.21-0945
  31. 10.3891/ACTA.CHEM.SCAND.21-2076
  32. 10.5935/0103-5053.20160142

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.