3-Nonanone
PubChem CID: 61235
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| Compound Synonyms | 3-NONANONE, nonan-3-one, 925-78-0, Ethyl hexyl ketone, Ethyl n-hexyl ketone, n-Hexyl ethyl ketone, 3-Nonanone (natural), FEMA No. 3440, UNII-00C380UHNL, 00C380UHNL, FEMA 3440, EINECS 213-125-2, 3-NONANONE [FHFI], AI3-36117, DTXSID1061289, MFCD00009541, 3Nonanone (natural), 3-Nonanone, 99%, SCHEMBL104700, DTXCID9048801, CHEBI:179605, AAA92578, LMFA12000053, AKOS009158321, 3-Nonanone, analytical reference material, AS-56339, 3-Nonanone, natural (US), >=97%, FG, DB-057312, CS-0330265, N0253, NS00013037, D91660, EN300-7068969, Q27231338 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC=O)CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-Nonanone is a flavouring ingredient. It is found in banana, passion fruit and cooked beef. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonan-3-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYTXKIXETAELAV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.085 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 2.814 |
| Synonyms | Ethyl hexyl ketone, Ethyl n-hexyl ketone, FEMA 3440, N-hexyl ethyl ketone, nonan-3-one, Ethyl N-hexyl ketone, N-Hexyl ethyl ketone, Nonan-3-one, 3-nonanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Nonanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.24 |
| 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 | -2.1151004 |
| Inchi | InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3 |
| Smiles | CCCCCCC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coleus Forskohlii (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854486 - 4. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515 - 5. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698515 - 6. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698253 - 7. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 8. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854498 - 9. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 10. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699578 - 11. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699578 - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all