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Hexyl Hexanoate

PubChem CID: 22873

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Compound Synonyms HEXYL HEXANOATE, 6378-65-0, Hexyl caproate, Hexanoic acid, hexyl ester, n-Hexyl hexanoate, Hexyl hexoate, Hexanoic Acid Hexyl Ester, n-Hexyl n-hexanoate, n-Hexyl caproate, FEMA No. 2572, Hexyl n-hexanoate, Hexyl hexanoate (natural), hexyl capronate, Capryl caproate, UNII-GI6FE1QMW6, GI6FE1QMW6, EINECS 228-952-4, NSC 53799, BRN 1762037, DTXSID3047552, AI3-06035, NSC-53799, HEXYL HEXANOATE [FCC], HEXYL HEXANOATE [FHFI], DTXCID1027552, NCDCLPBOMHPFCV-UHFFFAOYSA-, WE(6:0/6:0), CHEBI:156492, MFCD00053808, starbld0016611, n-Caproic acid n-hexyl ester, WLN: 6OV5, SCHEMBL309476, CHEMBL3187323, Hexyl hexanoate, >=97%, FG, FEMA 2572, GAA37865, NSC53799, Hexyl hexanoate, analytical standard, Tox21_302574, LMFA07010438, AKOS015902921, NCGC00256858-01, LS-14157, CAS-6378-65-0, C1514, CS-0119434, NS00012609, Hexyl hexanoate, natural (US), >=97%, FG, E79205, Q25383513, 228-952-4
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CCCCCCOC=O)CCCCC
Heavy Atom Count 14.0
Classyfire Class Fatty acyls
Description Hexyl hexanoate is used in fruit flavouring. It is found in many fruits, parmesan cheese, alcoholic beverages and black tea. It is a volatile component from fruit ripening.
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 132.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hexyl hexanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.4
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C12H24O2
Prediction Swissadme 0.0
Inchi Key NCDCLPBOMHPFCV-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -4.829
Rotatable Bond Count 10.0
State Liquid
Logd 3.914
Synonyms Capryl caproate, FEMA 2572, Hexanoic acid, hexyl ester, Hexyl caproate, Hexyl hexanoate, Hexyl hexoate, Hexyl n-hexanoate, N-Hexyl hexanoate, N-Hexyl n-hexanoate, Hexanoic acid hexyl ester, N-Hexyl caproate, N-Hexyl N-hexanoate, Capryl caproic acid, Hexanoate hexyl ester, Hexanoate, hexyl ester, Hexyl caproic acid, Hexyl hexoic acid, N-Hexyl caproic acid, N-Hexyl hexanoic acid, N-Hexyl N-hexanoic acid, Hexyl hexanoic acid, Hexyl N-hexanoate, hexanoic acid, hexyl ester, hexyl hexanoate, hexyl-hexanoate, hexylhexanoate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Hexyl Hexanoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 200.178
Formal Charge 0.0
Monoisotopic Mass 200.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 200.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -3.1561963999999993
Inchi InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
Smiles CCCCCCOC(=O)CCCCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Edulis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199911/12)14:6<411::aid-ffj854>3.0.co;2-u
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  • 17. Outgoing r'ship FOUND_IN to/from Capsicum Festigiatum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Capsicum Minimum (Plant) Rel Props:Reference:
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  • 23. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Casimiroa Edulis (Plant) Rel Props:Reference:
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  • 36. Outgoing r'ship FOUND_IN to/from Passiflora Calcarata (Plant) Rel Props:Reference:
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  • 39. Outgoing r'ship FOUND_IN to/from Passiflora Foetida (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Passiflora Laurifolia (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Passiflora Morifolia (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Passiflora Nepalensis (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Passiflora Quadrangularis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Passiflora Suberosa (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Passiflora Subpeltata (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Phyllostachys Edulis (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Pinus Edulis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700131
  • 51. Outgoing r'ship FOUND_IN to/from Pyrularia Edulis (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637
  • 53. Outgoing r'ship FOUND_IN to/from Spartium Junceum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698800
  • 54. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
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