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Hexyl Acetate

PubChem CID: 8908

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Compound Synonyms Hexyl acetate, 142-92-7, n-Hexyl acetate, ACETIC ACID, HEXYL ESTER, Hexyl ethanoate, 1-Hexyl acetate, Acetic Acid Hexyl Ester, n-Hexyl ethanoate, Hexyl alcohol, acetate, l-Hexyl acetate, FEMA No. 2565, HSDB 5641, Hexylester kyseliny octove, Acetic acid n-hexyl ester, UNII-7U7KU3MWT0, Hexyl ester of acetic acid, NSC 7323, EINECS 205-572-7, BRN 1747138, DTXSID6022006, CHEBI:87510, AI3-28569, acidic acid hexyl ester, NSC-7323, MFCD00009524, Acetic acid, n-hexyl ester, HEXYL ACETATE [FCC], 7U7KU3MWT0, EXCEED 600, HEXYL ACETATE [FHFI], HEXYL ESTER ACETIC ACID, DTXCID602006, EC 205-572-7, 4-02-00-00159 (Beilstein Handbook Reference), ACETIC ACID, HEXYL ESTER [HSDB], Hexyl acetate (natural), HEXYL ACETATE, (FLAMMABLE LIQUID LABEL), HEXYL ACETATE, [FLAMMABLE LIQUID LABEL], Hexylester kyseliny octove [Czech], HEXYL ACETATE, (COMBUSTIBLE LIQUID LABEL), HEXYL ACETATE, [COMBUSTIBLE LIQUID LABEL], nHexyl acetate, nHexyl ethanoate, 1Hexyl acetate, Acetate C6, Hexyl acetate, 99%, Acetic acid-hexyl ester, N- HEXYL ACETATE, DSSTox_CID_2006, EC 421-230-1, DSSTox_RID_78665, DSSTox_GSID_29061, FEMA NUMBER 2565, SCHEMBL94650, HEXYL ACETATE [INCI], WLN: 6OV1, CHEMBL2228454, FEMA 2565, NSC7323, Hexyl acetate, analytical standard, Tox21_200711, Tox21_301393, LMFA07010184, Hexyl acetate, >=98%, FCC, FG, AKOS015907932, NCGC00248805-01, NCGC00255245-01, NCGC00258265-01, CAS-142-92-7, FH175244, LS-13519, CAS-88230-35-7, A0032, Hexyl acetate, natural, >=98%, FCC, FG, NS00003895, A807984, Q418672, 205-572-7
Ghose Rule False
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)C
Heavy Atom Count 10.0
Classyfire Class Carboxylic acids and derivatives
Description Hexyl acetate is used in fruit essences and fruit aroma concentrates. It is found in wines, black tea, soya bean, roman camomile, peach, purple mangosteen, and muskmelon.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 89.3
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q03181
Iupac Name hexyl acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 2.4
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C8H16O2
Prediction Swissadme 0.0
Inchi Key AOGQPLXWSUTHQB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -2.097
Rotatable Bond Count 6.0
State Liquid
Logd 2.249
Synonyms 1-Hexyl acetate, 1-octanamine, Hydrochloride, Acetate C6, Acetic acid n-hexyl ester, Acetic acid, hexyl ester, FEMA 2565, Hexyl acetate, Hexyl alcohol, acetate, Hexyl ester of acetic acid, Hexyl ethanoate, Methylamyl acetate, n-Hexyl acetate, N-hexyl ethanoate, N-Hexyl ethanoate, N-Hexyl ethanoic acid, Hexyl acetic acid, 1-Octanamine, hydrochloride, Acetic acid N-hexyl ester, Hexyl ester OF acetic acid, N-Hexyl acetate, 1-hexyl acetate, acetic acid hexyl ester, hexyl acetate, hexyl acetate*, n-hexyl acetate
Substituent Name Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups COC(C)=O
Compound Name Hexyl Acetate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 144.115
Formal Charge 0.0
Monoisotopic Mass 144.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 144.21
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 -1.8627268
Inchi InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
Smiles CCCCCCOC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty esters

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408
  • 9. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833
  • 12. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383
  • 14. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
  • 16. Outgoing r'ship FOUND_IN to/from Catha Edulis (Plant) Rel Props:Reference:ISBN:9788185042138
  • 17. Outgoing r'ship FOUND_IN to/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3491
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698819
  • 20. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1949
  • 21. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700622
  • 22. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697965
  • 23. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025
  • 24. Outgoing r'ship FOUND_IN to/from Clausena Lansium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701014
  • 25. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 26. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360
  • 29. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<241::aid-ffj820>3.0.co;2-y
  • 30. Outgoing r'ship FOUND_IN to/from Eucalyptus Deglupta (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<241::aid-ffj820>3.0.co;2-y
  • 31. Outgoing r'ship FOUND_IN to/from Eucalyptus Resinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 32. Outgoing r'ship FOUND_IN to/from Eucalyptus Saligna (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<241::aid-ffj820>3.0.co;2-y
  • 33. Outgoing r'ship FOUND_IN to/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1026
  • 34. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 35. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.841364
  • 36. Outgoing r'ship FOUND_IN to/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095
  • 37. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:fooddb_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608
  • 40. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3145
  • 41. Outgoing r'ship FOUND_IN to/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122
  • 42. Outgoing r'ship FOUND_IN to/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1377122
  • 43. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1763
  • 45. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 46. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
  • 48. Outgoing r'ship FOUND_IN to/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425
  • 49. Outgoing r'ship FOUND_IN to/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699077
  • 50. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712197
  • 52. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 53. Outgoing r'ship FOUND_IN to/from Pourouma Guianensis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<233::aid-ffj813>3.0.co;2-l
  • 54. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Reference:ISBN:9788185042145
  • 55. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035
  • 59. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408
  • 61. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 62. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405
  • 63. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643380
  • 64. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 65. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608
  • 66. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
  • 67. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1358
  • 68. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112
  • 69. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.894893
  • 70. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463
  • 71. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Vigna Unguiculata (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138
  • 73. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 75. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 76. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
  • 77. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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