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3-Hexenyl phenylacetate, (3Z)-

PubChem CID: 5367698

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Compound Synonyms cis-3-Hexenyl phenylacetate, 42436-07-7, Z-3-Hexenyl phenylacetate, 3-Hexenyl phenylacetate, 3-Hexenyl alpha-toluate, 3-Hexenyl phenylacetate, cis-, FEMA No. 3633, Benzeneacetic acid, (3Z)-3-hexenyl ester, Benzeneacetic acid, 3-hexenyl ester, (Z)-, (Z)-Hex-3-enyl phenylacetate, 3-Hexenyl benzeneacetate, cis-, beta,gamma-Hexenyl alpha-toluate, 3-Hexenyl phenylacetate, (Z)-, 3-Hexenyl benzeneacetate, (Z)-, 3-Hexenyl phenylacetate, (3Z)-, EINECS 255-826-6, Benzeneacetic acid, (3Z)-3-hexen-1-yl ester, (3Z)-3-Hexenyl phenylacetate, BRN 3266406, 8XZ0MZ4575, (Z)-3-Hexenyl phenylacetate, Phenylacetic Acid cis-3-Hexen-1-yl Ester, DTXSID40884821, 1-09-00-00174 (Beilstein Handbook Reference), HEXENYL PHENYLACETATE, CIS-3-, (3Z)-hex-3-en-1-yl 2-phenylacetate, 3-HEXENYL PHENYLACETATE [FHFI], [(Z)-hex-3-enyl] 2-phenylacetate, (Z)-Hex-3-en-1-yl 2-phenylacetate, UNII-8XZ0MZ4575, MFCD00036531, cis-3-Hexenyl phenyl acetate, SCHEMBL872940, cis-3-HEXENYLPHENYLACETATE, cis-3-Hexen-1-yl Phenylacetate, FEMA 3633, DTXCID101024242, SBA43607, 3-Hexenyl ester(Z)-Benzeneacetic acid, CS-0452379, NS00012589, P1044, beta ,laquo gammaRaquo -hexenyl alpha -toluate, D92059, cis-3-Hexenyl phenylacetate, >=98%, stabilized, FG, Q27271177
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Wax monoesters
Deep Smiles CC/C=CCCOC=O)Ccccccc6
Heavy Atom Count 16.0
Classyfire Class Benzene and substituted derivatives
Description Flavouring ingredient. Present in Mentha subspecies
Scaffold Graph Node Level C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 215.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(Z)-hex-3-enyl] 2-phenylacetate
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.7
Superclass Benzenoids
Gsk 4 400 Rule True
Molecular Formula C14H18O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key FJKFIIYSBXHBCT-ARJAWSKDSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3571428571428571
Logs -2.995
Rotatable Bond Count 7.0
Logd -0.05
Synonyms (3Z)-3-Hexenyl phenylacetate, (Z)-3-Hexenyl phenylacetate, &beta, ,&laquo, gamma&raquo, -hexenyl &alpha, -toluate, 3-Hexenyl ester(Z)-benzeneacetic acid, Benzeneacetic acid, 3-hexenyl ester, (Z)-, beta ,Laquo gammaraquo -hexenyl alpha -toluate, cis-3-Hexenyl phenylacetate, cis-3-HEXENYLPHENYLACETATE, FEMA 3633, cis-3-Hexenyl phenylacetic acid, beta ,laquo gammaraquo -Hexenyl alpha -toluate, (3Z)-Hex-3-en-1-yl 2-phenylacetic acid, cis-3-hexenyl phenylacetate
Esol Class Soluble
Functional Groups C/C=CC, COC(C)=O
Compound Name 3-Hexenyl phenylacetate, (3Z)-
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 218.131
Formal Charge 0.0
Monoisotopic Mass 218.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 218.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.3273352
Inchi InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-
Smiles CC/C=C\CCOC(=O)CC1=CC=CC=C1
Nring 2.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Benzene and substituted derivatives
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Abies Canadensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Anagallis Arvensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Asarum Canadensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Buglossoides Arvensis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Calendula Arvensis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Collinsonia Canadensis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Convolvulus Arvensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Conyza Canadensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Dicentra Canadensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Erigeron Canadensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Filago Arvensis (Plant) Rel Props:Reference:
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  • 13. Outgoing r'ship FOUND_IN to/from Hydrastis Canadensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Lactuca Canadensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Mentha Cordifolia (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Mentha Diemenica (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Mentha Gattefossei (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Mentha Grandiflora (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Mentha Incana (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Mentha Pulegiformis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Mentha Pulegium (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Mentha Requienii (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Mentha Rotundifolia (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Mentha Sylvestris (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Mentha Timija (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Mentha X (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Nigella Arvensis (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Polygala Arvensis (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Ranunculus Arvensis (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Sambucus Canadensis (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Sanguinaria Canadensis (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Sinapis Arvensis (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Sonchus Arvensis (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Spergula Arvensis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Taxus Canadensis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730010204
  • 47. Outgoing r'ship FOUND_IN to/from Torilis Arvensis (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Reference:
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