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COCONUT Compound

Phenethyl acetate

CNP0195113.0 · C10H12O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePhenethyl acetate
IUPAC Name2-phenylethyl acetate
COCONUT IDCNP0195113.0
CAS103-45-7
InChIKeyMDHYEMXUFSJLGV-UHFFFAOYSA-N
InChIInChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
SMILESCC(=O)OCCC1=CC=CC=C1

Properties

Molecular FormulaC10H12O2
Molecular Weight164.20
Exact Mass164.08373
Log P (ALogP)1.79
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness0.26

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzene and substituted derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT

References (29)

  1. 10.1002/FFJ.1804
  2. 10.1002/FFJ.2730070108
  3. 10.1002/FFJ.2730100203
  4. 10.1002/ffj.1265
  5. 10.1007/S004030050433
  6. 10.1016/0031-9422(82)80138-6
  7. 10.1016/0031-9422(94)00332-N
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.IJFOODMICRO.2008.10.017
  10. 10.1016/J.JFCA.2018.09.004
  11. 10.1016/J.PHYTOCHEM.2006.05.038
  12. 10.1016/S0168-1605(01)00552-9
  13. 10.1016/s0168-1605(01)00552-9
  14. 10.1021/JF00062A009
  15. 10.1021/JF0402633
  16. 10.1021/JF0728101
  17. 10.1021/JF60160A011
  18. 10.1021/JF60218A031
  19. 10.1021/jf011456i
  20. 10.1038/NCHEMBIO.1476
  21. 10.1055/S-2007-969632
  22. 10.1071/CH9721921
  23. 10.1071/bru9870201
  24. 10.1071/ch9721921
  25. 10.1080/10412905.1992.9698106
  26. 10.1080/10412905.1994.9698425
  27. 10.1111/J.1365-2621.1997.TB03978.X
  28. 10.3390/MOLECULES21111576
  29. 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.