Ethyl octanoate

PubChem CID: 7799

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Compound Synonyms	ETHYL OCTANOATE, Ethyl caprylate, 106-32-1, Ethyl n-octanoate, Octanoic acid, ethyl ester, Caprylic acid ethyl ester, Ethyl octoate, Ethyl octylate, octanoic acid ethyl ester, Ethyl octanoate (natural), FEMA No. 2449, NSC 8898, n-Caprylic acid ethyl ester, EINECS 203-385-5, MFCD00009552, n-Octanoic Acid Ethyl Ester, UNII-81C5MOP582, BRN 1754470, DTXSID8051542, AI3-01977, NSC-8898, Octanoic acid-ethyl ester, Ethyl ester of octanoic acid, ETHYL CAPRYLATE [MI], ETHYL OCTANOATE [FCC], ETHYL OCTANOATE [FHFI], DTXCID9030094, CHEBI:87426, WE(2:0/8:0), 81C5MOP582, Caprylic acid ethylester, ethyloctanoate, Ethyl ester octanoic acid, SCHEMBL454, WLN: 7VO2, CHEMBL4633100, FEMA 2449, NSC8898, Tox21_303730, LMFA07010447, AKOS000120258, Ethyl octanoate, >=98%, FCC, FG, CS-W016021, HY-W015305, NCGC00357039-01, CAS-106-32-1, FE139404, LS-13892, Ethyl octanoate, ReagentPlus(R), >=99%, DB-040685, Octanoic acid ethyl ester (ethyl octanoate), NS00012443, O0030, EN300-21302, Ethyl octanoate, analytical reference material, Ethyl octanoate, natural, >=98%, FCC, FG, Ethyl octanoate, Vetec(TM) reagent grade, 98%, A801420, Q3348790, 203-385-5
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	CCCCCCCC=O)OCC
Heavy Atom Count	12.0
Classyfire Class	Fatty acyls
Description	It is used in many fruit flavourings. Constituent of plant oilsand is) also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits. Ethyl octanoate is found in many foods, some of which are milk and milk products, guava, cereals and cereal products, and pepper (c. frutescens).
Classyfire Subclass	Fatty acid esters
Isotope Atom Count	0.0
Molecular Complexity	110.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	O75762
Iupac Name	ethyl octanoate
Prediction Hob	1.0
Class	Fatty Acyls
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.5
Superclass	Lipids and lipid-like molecules
Subclass	Fatty acid esters
Gsk 4 400 Rule	True
Molecular Formula	C10H20O2
Prediction Swissadme	1.0
Inchi Key	YYZUSRORWSJGET-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.9
Logs	-4.149
Rotatable Bond Count	8.0
State	Liquid
Logd	-0.344
Synonyms	Caprylic acid ethyl ester, Caprylic acid ethylester, Ethyl caprylate, Ethyl caprylic acid, Ethyl ester octanoic acid, Ethyl n-octanoate, Ethyl octanoate, Ethyl octoate, Ethyl octylate, FEMA 2449, N-caprylic acid ethyl ester, Octanoic acid ethyl ester (ethyl octanoate), Octanoic acid, ethyl ester, Ethyl N-octanoate, Caprylate ethyl ester, Ethyl N-octanoic acid, Ethyl octanoic acid, N-Caprylic acid ethyl ester, ethyl octanoate, ethyl octanoate
Substituent Name	Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class	Soluble
Functional Groups	COC(C)=O
Compound Name	Ethyl octanoate
Kingdom	Organic compounds
Prediction Hob Swissadme	1.0
Exact Mass	172.146
Formal Charge	0.0
Monoisotopic Mass	172.146
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	172.26
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	-2.6102616
Inchi	InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
Smiles	CCCCCCCC(=O)OCC
Nring	5.0
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 Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211
2. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
3. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Allium Azureum (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Allium Carolinianum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Allium Consanguineum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Allium Fistulosum (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Allium Hookeri (Plant) Rel Props:Reference:
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16. Outgoing r'ship FOUND_IN to/from Allium Monspessulanum (Plant) Rel Props:Reference:
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18. Outgoing r'ship FOUND_IN to/from Allium Nutans (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Allium Przewalskianum (Plant) Rel Props:Reference:
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27. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Allium Wallichii (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Alstonia Scholaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699714
31. Outgoing r'ship FOUND_IN to/from Amomum Aromaticum (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all
33. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<148::aid-ffj711>3.0.co;2-y
34. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846
35. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697881
36. Outgoing r'ship FOUND_IN to/from Breynia Rhamnoides (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:ISBN:9788172362089
38. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
39. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205
40. Outgoing r'ship FOUND_IN to/from Capsicum Annum (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
42. Outgoing r'ship FOUND_IN to/from Capsicum Baccatum (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Capsicum Festigiatum (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all
45. Outgoing r'ship FOUND_IN to/from Capsicum Minimum (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Capsicum Tetragonum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all
48. Outgoing r'ship FOUND_IN to/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764
49. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Chaerophyllum Aromaticum (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116
52. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445
54. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1467797
55. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697893
56. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025
57. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699095
58. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360
59. Outgoing r'ship FOUND_IN to/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
60. Outgoing r'ship FOUND_IN to/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554261
61. Outgoing r'ship FOUND_IN to/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b
62. Outgoing r'ship FOUND_IN to/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205
63. Outgoing r'ship FOUND_IN to/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Eugenia Bracteata (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all
66. Outgoing r'ship FOUND_IN to/from Eugenia Cuspidate (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Eugenia Edulis (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Eugenia Exsucca (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Eugenia Jambolana (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Eugenia Myrcianthes (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Eugenia Uniflora (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187
74. Outgoing r'ship FOUND_IN to/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165
75. Outgoing r'ship FOUND_IN to/from Helenium Aromaticum (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
77. Outgoing r'ship FOUND_IN to/from Hippophae Fructus (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
79. Outgoing r'ship FOUND_IN to/from Hippophae Salicifolia (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Hippophae Tibetana (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554
82. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
83. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991
84. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111
85. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643673
86. Outgoing r'ship FOUND_IN to/from Phyllanthus Rhamnoides (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698157
88. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
89. Outgoing r'ship FOUND_IN to/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698356
90. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
91. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700813
92. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100608
93. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698127
94. Outgoing r'ship FOUND_IN to/from Syzygium Alternifolium (Plant) Rel Props:Reference:
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112. Outgoing r'ship FOUND_IN to/from Syzygium Zeylanicum (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
136. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
137. Outgoing r'ship FOUND_IN to/from Zingiber Aromaticum (Plant) Rel Props:Reference:

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Ethyl octanoate

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Phytochemical Properties

Associated Connections 137

Plant Connections 137