2,3-Octanedione

PubChem CID: 11449

Connections displayed (default: 10).

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Compound Synonyms	Octane-2,3-dione, 2,3-OCTANEDIONE, 585-25-1, 2,3-Octandione, 2,3-Dioxooctane, UNII-267Z8UAR9Q, 2,3-octadione, 267Z8UAR9Q, Methyl pentyl diketone, NSC-7642, EINECS 209-552-9, FEMA NO. 4060, 2,3-OCTANEDIONE [FHFI], DTXSID60207215, NSC 7642, Octanedione, 2,3-octandion, 2,3-octane dione, NSC7642, SCHEMBL146633, CHEBI:89053, DTXCID60129706, AKOS006292900, BS-52954, NS00042570, F72021, Q27161226
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Np Classifier Class	Oxygenated hydrocarbons
Deep Smiles	CCCCCC=O)C=O)C
Heavy Atom Count	10.0
Classyfire Class	Organooxygen compounds
Description	Flavouring material for coffee. 2,3-Octanedione is found in coffee and coffee products and rosemary.
Classyfire Subclass	Carbonyl compounds
Isotope Atom Count	0.0
Molecular Complexity	127.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	octane-2,3-dione
Prediction Hob	1.0
Class	Organooxygen compounds
Veber Rule	True
Classyfire Superclass	Organic oxygen compounds
Xlogp	1.5
Superclass	Organic oxygen compounds
Subclass	Carbonyl compounds
Gsk 4 400 Rule	True
Molecular Formula	C8H14O2
Prediction Swissadme	0.0
Inchi Key	XCBBNTFYSLADTO-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.75
Logs	-1.774
Rotatable Bond Count	5.0
State	Liquid
Logd	1.722
Synonyms	2,3-Dioxooctane, 2,3-Octadione, 2,3-Octandione, Methyl pentyl diketone, octane-2,3-dione, 2,3-octanedione
Esol Class	Very soluble
Functional Groups	CC(=O)C(C)=O
Compound Name	2,3-Octanedione
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	142.099
Formal Charge	0.0
Monoisotopic Mass	142.099
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	142.2
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	-1.3366276
Inchi	InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
Smiles	CCCCCC(=O)C(=O)C
Nring	0.0
Np Classifier Biosynthetic Pathway	Fatty acids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	Alpha-diketones
Np Classifier Superclass	Fatty acyls

1. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913
2. Outgoing r'ship FOUND_IN to/from Cassia Absus (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Cassia Acutifolia (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Cassia Alata (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Cassia Angustifolia (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Cassia Artemisioides (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cassia Auriculata (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cassia Carnaval (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Cassia Dentata (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Cassia Fistula (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Cassia Garrettiana (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Cassia Glauca (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Cassia Grandis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Cassia Hirsuta (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Cassia Italica (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Cassia Jahnii (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Cassia Javanica (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cassia Kleinii (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cassia Lanceolata (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cassia Leptophylla (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Cassia Mimosoides (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cassia Montana (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Cassia Nodosa (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Cassia Obovata (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cassia Obtusifolia (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Cassia Occidentalis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Cassia Ovata (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Cassia Pumila (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Cassia Quinquangula (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Cassia Renigera (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Cassia Roxburghii (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Cassia Senna (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Cassia Siamea (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Cassia Sieberiana (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Cassia Singueana (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Cassia Sophera (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Cassia Spectabilis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Cassia Surattensis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Cassia Tora (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
41. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
42. Outgoing r'ship FOUND_IN to/from Cinnamomum Bejolghota (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Cinnamomum Camphora (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
45. Outgoing r'ship FOUND_IN to/from Cinnamomum Cecidodaphne (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Cinnamomum Glanduliferum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Cinnamomum Glaucescens (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Cinnamomum Impressinervium (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Cinnamomum Kotoense (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Cinnamomum Macrocarpum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Cinnamomum Malabathrum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Cinnamomum Obtusifolium (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Cinnamomum Parthenoxylum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Cinnamomum Pauciflorum (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Cinnamomum Philippinense (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Cinnamomum Porrectum (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Cinnamomum Subavenium (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Cinnamomum Tenuifolium (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Cinnamomum Travancoricum (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Cinnamomum Wightii (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Cinnamomum Zeylanicum (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Convolvulus Erinaceus (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Dendrobium Amoenum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Dendrobium Amplum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Dendrobium Aphyllum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Dendrobium Ariaeflorum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Dendrobium Aurantiacum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Dendrobium Candidum (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Dendrobium Capillipes (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysanthum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysotoxum (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Dendrobium Crepidatum (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Dendrobium Cumulatum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Dendrobium Densiflorum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Dendrobium Devosianum (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
83. Outgoing r'ship FOUND_IN to/from Dendrobium Loddigesii (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Dendrobium Macraei (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Dendrobium Macrostachyum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Dendrobium Moniliforme (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Dendrobium Moschatum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Dendrobium Nobile (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Dendrobium Polyanthum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Dendrobium Rotundatum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Dendrobium Secundum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Dendrobium Thyrsiflorum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345
94. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700758
95. Outgoing r'ship FOUND_IN to/from Nelumbo Lutea (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
97. Outgoing r'ship FOUND_IN to/from Neolitsea Cassia (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Nerium Antidysentericum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Nerium Coronarium (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Nerium Indicum (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Nerium Odoratum (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Nerium Odorum (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
104. Outgoing r'ship FOUND_IN to/from Nerium Tomentosum (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Pterocarpus Erinaceus (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
107. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
109. Outgoing r'ship FOUND_IN to/from Senna Auriculata (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Senna Didymobotrya (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Senna Floribunda (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Senna Holosericea (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Senna Insularis (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Senna Italica (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Senna Lindheimeriana (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Senna Montana (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Senna Multiglandulosa (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Senna Multijuga (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Senna Obtusifolia (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Senna Prostrata (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Senna Septemtrionalis (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Senna Spectabilis (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Senna Surattensis (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Senna Timoriensis (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Senna Uniflora (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Torreya Nucifera (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
133. Outgoing r'ship FOUND_IN to/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588
134. Outgoing r'ship FOUND_IN to/from Veratrum Fimbriatum (Plant) Rel Props:Reference:

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2,3-Octanedione

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Phytochemical Properties

Associated Connections 134

Plant Connections 134