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Hexyl Octanoate

PubChem CID: 14228

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Compound Synonyms Hexyl octanoate, 1117-55-1, Hexyl caprylate, n-Hexyl caprylate, OCTANOIC ACID, HEXYL ESTER, Hexyl octylate, FEMA No. 2575, Hexyl octanoate (natural), FEMA 2575, Caproyl caprylate, EINECS 214-247-9, UNII-GU3S7YK802, BRN 1769635, GU3S7YK802, DTXSID8047636, CHEBI:87490, AI3-33727, N-HEXYL-N-OCTANOATE, HEXYL OCTANOATE [FHFI], DTXCID6027636, WE(6:0/8:0), 3-02-00-00794 (Beilstein Handbook Reference), 8-(5-Hexyl-furan-2-yl)-octanoate, OCTANOIC ACID HEXYL ESTER, Hexyl octylic acid, Hexyl caprylic acid, Hexyl octanoic acid, MFCD00048920, starbld0009580, Fema2575, Hexyl octanoate, >=97%, SCHEMBL310160, CHEMBL3182596, Tox21_302578, LMFA07010448, AKOS015839915, NCGC00256630-01, AS-56679, CAS-1117-55-1, CS-0451191, NS00012617, D95774, Q27159666, 214-247-9
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 16.0
Description Flavouring ingredient
Isotope Atom Count 0.0
Molecular Complexity 155.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hexyl octanoate
Prediction Hob 1.0
Class Fatty Acyls
Xlogp 5.3
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Molecular Formula C14H28O2
Prediction Swissadme 0.0
Inchi Key PBGWNXWNCSSXCO-UHFFFAOYSA-N
Fcsp3 0.9285714285714286
Logs -5.772
Rotatable Bond Count 12.0
State Liquid
Logd 4.273
Synonyms 8-(5-Hexyl-furan-2-yl)-octanoate, 8-(5-Hexyl-furan-2-yl)-octanoic acid, Caproyl caprylate, FEMA 2575, Hexyl caprylate, Hexyl octanoate, Hexyl octylate, N-hexyl caprylate, Octanoic acid, hexyl ester, Hexyl caprylic acid, Hexyl octylic acid, Hexyl octanoic acid, N-Hexyl caprylate
Compound Name Hexyl Octanoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 228.209
Formal Charge 0.0
Monoisotopic Mass 228.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 228.37
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Esol -3.8848312
Inchi InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
Smiles CCCCCCCC(=O)OCCCCCC
Nring 0.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Fatty acid esters

  • 1. Outgoing r'ship FOUND_IN to/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Boswellia Frereana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Boswellia Glabra (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Boswellia Ovalifoliolata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Boswellia Papyrifera (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Boswellia Serrata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Boswellia Spp (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Boswellia Thurifera (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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