2,3-Pentanedione
PubChem CID: 11747
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3-PENTANEDIONE, pentane-2,3-dione, 600-14-6, Acetylpropionyl, Acetyl propionyl, 2,3-Pentadione, Acetylpropionyl (VAN), FEMA No. 2841, Acetyl propionyl (natural), Pentan-2,3-dione, ethyl methyl diketone, CCRIS 2946, UNII-K4WBE45SCM, K4WBE45SCM, NSC 7613, EINECS 209-984-8, 2,3-pentane-dione, BRN 1699638, CHEBI:52774, NSC-7613, MFCD00009313, CH3C(O)C(O)C2H5, DTXSID6051435, HSDB 8326, 2,3-PENTANEDIONE [FCC], 2,3-PENTANEDIONE [FHFI], 4-01-00-03660 (Beilstein Handbook Reference), Acetylpropionyl, NSC 7613, 2,3-pentandione, ?2,3-Pentanedione, acetyl propanal, 2,3Pentadione, 2,3,-pentanedione, 23-PENTANEDIONE, beta, gamma-dioxopentane, 2,3-Pentanedione, 97%, 2,3-Pentanedione (Standard), SCHEMBL106990, CHEMBL192809, DTXCID5030036, BDBM22765, FEMA 2841, NSC7613, HY-W012998R, 2,3-Pentanedione, analytical standard, AKOS009156847, CS-W013714, HY-W012998, 2,3-Pentanedione, >=96%, FCC, FG, PD164983, 2,3-Pentanedione, natural, >=96%, FG, DB-003231, NS00013104, P0051, EN300-39756, Q19903182, 209-984-8 |
|---|---|
| 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 | CCC=O)C=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2,3-Pentanedione is a flavouring ingredient. It is found in many foods, some of which are coffee and coffee products, milk and milk products, tea, and fruits. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.3 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00748, P23141, P12337, P22303, P06276 |
| Iupac Name | pentane-2,3-dione |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.1 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Inchi Key | TZMFJUDUGYTVRY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 2,3-Pentadione, 2,3-pentandione, 2,3-pentane-dione, 23-PENTANEDIONE, Acetyl propionyl, Acetylpropionyl, Acetylpropionyl (van), Benzil-related compound, 43, CH3C(O)C(O)C2H5, Ethyl methyl diketone, FEMA 2841, Pentan-2,3-dione, pentane-2,3-dione, 2,3-Pentandione, 2,3-Pentane-dione, Pentane-2,3-dione, 2,3-Pentanedione, 2,3-pentanedione, pentane-2,3-dione |
| Substituent Name | Alpha-diketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 2,3-Pentanedione |
| Kingdom | Organic compounds |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| 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 |
| Inchi | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
| Smiles | CCC(=O)C(=O)C |
| 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_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698436 - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 3. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 5. Outgoing r'ship
FOUND_INto/from Cassia Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700409 - 6. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 7. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 8. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 9. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655 - 10. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698580 - 11. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 13. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625