Diacetone Alcohol
PubChem CID: 31256
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| Compound Synonyms | Diacetone alcohol, 4-HYDROXY-4-METHYL-2-PENTANONE, 123-42-2, 4-Hydroxy-4-methylpentan-2-one, Diacetonalkohol, Diketone alcohol, Diacetonalcohol, Diacetone, Pyranton, Tyranton, 2-Pentanone, 4-hydroxy-4-methyl-, Acetonyldimethylcarbinol, Diacetone-alcool, Pyranton A, Diacetonalcool, 2-Methyl-2-pentanol-4-one, Diacetonyl alcohol, 4-Hydroxy-2-keto-4-methylpentane, 4-Idrossi-4-metil-pentan-2-one, Dimethyl acetonyl carbinol, 4-Hydroxy-4-methylpentanone-2, Caswell No. 280, 2-Hydroxy-2-methyl-4-pentanone, 4-Hydroxy-4-methyl-pentan-2-on, 4-Hydroxy-4-methyl pentan-2-one, NSC 9005, CCRIS 6177, Pyraton, HSDB 1152, UNII-Q7WP157PTD, EINECS 204-626-7, Q7WP157PTD, EPA Pesticide Chemical Code 033901, BRN 1740440, DTXSID6024917, CHEBI:55381, AI3-00045, NSC-9005, 4-Hydroxy-4-methylpentanone, 4-Methyl-2-pentanon-4-ol, DTXCID304917, 4-Methyl-4-hydroxy-2-pentanone, EC 204-626-7, 4-01-00-04023 (Beilstein Handbook Reference), (CH3)2C(OH)CH2C(O)CH3, Diacetonealcool, Diacetonalcohol [Dutch], Diacetonalcool [Italian], Diacetonalkohol [German], Diacetone-alcool [French], CAS-123-42-2, Pentanone, 4-hydroxy-4-methyl-, UN1148, 4-Idrossi-4-metil-pentan-2-one [Italian], 4-hydroxy-4-methyl-pentan-2-one, 4-Hydroxy-4-methyl-pentan-2-on [German, Dutch], MFCD00004471, Diacetonalkohol(german), Diacetone alcohol [UN1148] [Flammable liquid], SCHEMBL28494, 2-Methyl-3-pentanol-4-one, Hydroxy-4-methyl-2-pentanone, DIACETONE ALCOHOL [MI], 4-hydroxy4-methyl-2-pentanone, CHEMBL3182048, NSC9005, 4-methyl-4-oxidanyl-pentan-2-one, AAA12342, Tox21_201266, Tox21_303479, BBL027463, LMFA12000071, STL146354, AKOS005721167, UN 1148, 4-Hydroxy-4-methyl-2-pentanone, 99%, WLN: QX1 & 1 & 1V1, NCGC00249012-01, NCGC00257419-01, NCGC00258818-01, VS-08543, DB-062159, H0272, NS00001204, EN300-19341, 4-HYDROXY-4-METHYL-2-PENTANONE [HSDB], 4-Hydroxy-4-methyl-pentan-2-on(GERMAN, DUTCH), A805073, Diacetone alcohol [UN1148] [Flammable liquid], Q421486, 4-Hydroxy-4-methyl-2-pentanone, analytical standard, DIACETONE ALCOHOL, (FLAMMABLE LIQUID LABEL), DIACETONE ALCOHOL, (COMBUSTIBLE LIQUID LABEL), F0001-0366, InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H, Diacetone Alcohol, Pharmaceutical Secondary Standard, Certified Reference Material, 204-626-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CCO)C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from the arctic bramble Rubus arcticus. Diacetone alcohol is found in papaya and fruits. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-4-methylpentan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWXVUIWOUIDPGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | 0.678 |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Logd | -0.7 |
| Synonyms | (CH3)2C(OH)CH2C(O)CH3, 2-Hydroxy-2-methyl-4-pentanone, 2-Methyl-2-pentanol-4-one, 2-Methyl-3-pentanol-4-one, 2-Pentanone, 4-hydroxy-4-methyl-, 4-Hydroxy-2-keto-4-methylpentane, 4-Hydroxy-4-methyl pentan-2-one, 4-Hydroxy-4-methyl-2-pentanone, 4-Hydroxy-4-methyl-pentan-2-on, 4-Hydroxy-4-methylpentan-2-one, 4-Hydroxy-4-methylpentanone, 4-Hydroxy-4-methylpentanone-2, 4-Idrossi-4-metil-pentan-2-one, 4-Methyl-2-pentanon-4-ol, 4-Methyl-4-hydroxy-2-pentanone, Acetonyldimethylcarbinol, Diacetonalcohol, Diacetonalcool, Diacetonalkohol, Diacetonalkohol(german), Diacetone, Diacetone alcohol, Diacetone alcohol [UN1148] [Flammable liquid], Diacetone-alcool, Diacetonealcool, Diacetonyl alcohol, Diketone alcohol, Dimethyl acetonyl carbinol, Hydroxy-4-methyl-2-pentanone, Pyranton, Pyranton A, Pyraton, Tyranton, 4-Hydroxy-4-methyl-pentan-2-ON, Pyranton a, 2-pentanone 4-hydroxy-4-methyl, 2-pentanone-4-hydroxy-4-methyl, 4-hydroxy-4-methyl--2pentanone, 4-hydroxy-4-methyl-pentan-2-one, 4-hydroxy-4-methylpentan-2-one, 4hydroxy-4-methyl-2-pentanone, diacetone alcohol, pentan-2-one,4-hydroxy-4-methyl |
| Substituent Name | Beta-hydroxy ketone, Tertiary alcohol, Hydrocarbon derivative, Alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Diacetone Alcohol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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 | -0.3084919999999998 |
| Inchi | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
| Smiles | CC(=O)CC(C)(C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-hydroxy ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410 - 7. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 8. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698278 - 9. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 13. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616 - 16. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 20. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662588 - 23. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.820671 - 24. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643376 - 26. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:ISBN:9770972795006 - 27. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697755 - 28. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106 - 29. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699469 - 30. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 31. Outgoing r'ship
FOUND_INto/from Strychnos Froesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all