Octan-4-one

PubChem CID: 11516

Connections displayed (default: 10).

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Compound Synonyms	4-OCTANONE, Octan-4-one, 589-63-9, Butyl propyl ketone, Propyl n-butyl ketone, EINECS 209-655-9, DTXSID40207637, NSC 43245, Octan4one, nButylnpropylketone, propyl butyl ketone, nButylnpropyl ketone, MFCD00027241, n-C4H9COCH2CH2CH3, SCHEMBL109288, DTXCID90130128, NSC43245, NSC-43245, AKOS009159007, DB-053297, NS00034050, O0218, EN300-99464, T72667, Q20054538, 209-655-9
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	9.0
Description	4-octanone is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4-octanone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-octanone can be found in lovage, which makes 4-octanone a potential biomarker for the consumption of this food product. Octanone may refer to any of three isomeric chemical compounds: 2-Octanone 3-Octanone 4-Octanone .
Isotope Atom Count	0.0
Molecular Complexity	76.6
Database Name	cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	octan-4-one
Prediction Hob	1.0
Xlogp	2.1
Molecular Formula	C8H16O
Prediction Swissadme	0.0
Inchi Key	YWXLSHOWXZUMSR-UHFFFAOYSA-N
Fcsp3	0.875
Logs	-1.721
Rotatable Bond Count	5.0
Logd	2.404
Synonyms	Butyl propyl ketone, N-butyl-n-propyl ketone, n-C4H9COCH2CH2CH3, Octan-4-one, Propyl n-butyl ketone
Compound Name	Octan-4-one
Prediction Hob Swissadme	0.0
Exact Mass	128.12
Formal Charge	0.0
Monoisotopic Mass	128.12
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	128.21
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Esol	-1.7791329999999999
Inchi	InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
Smiles	CCCCC(=O)CCC
Nring	0.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Aconitum Gigas (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
3. Outgoing r'ship FOUND_IN to/from Angelica Anomala (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Angelica Archangelica (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Angelica Cyclocarpa (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Angelica Decursiva (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Angelica Furcijuga (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Angelica Genuflexa (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Angelica Glauca (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Angelica Hirsutiflora (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Angelica Keiskei (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Angelica Lucida (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Angelica Nubigena (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Angelica Pachycarpa (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Angelica Saxatilis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
23. Outgoing r'ship FOUND_IN to/from Angelica Sylvestris (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Angelica Taiwaniana (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Angelica Talwaniana (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Angelica Tarokoensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Angelica Tenuissima (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Angelica Ursina (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Bretschneidera Sinensis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:
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33. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Cryptolepis Sinensis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Entada Gigas (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Incarvillea Sinensis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Juglans Sinensis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
45. Outgoing r'ship FOUND_IN to/from Ligusticum Brachylobum (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all
47. Outgoing r'ship FOUND_IN to/from Ligusticum Elatum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Ligusticum Jeholense (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Ligusticum Lucidum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Ligusticum Porteri (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Ligusticum Scoticum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Ligusticum Tenuissimum (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Macaranga Sinensis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Miscanthus Sinensis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Neottia Sinensis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Nyssa Sinensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Pseudotsuga Sinensis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Scopolia Sinensis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Selaginella Sinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Spiranthes Sinensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:

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Octan-4-one

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Phytochemical Properties

Associated Connections 67

Plant Connections 67