2,3-Hexanedione
PubChem CID: 19707
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| Compound Synonyms | 2,3-HEXANEDIONE, 3848-24-6, hexane-2,3-dione, Acetylbutyryl, Acetyl butyryl, Methyl propyl diketone, Butyryl acetyl, Hexanedione, FEMA No. 2558, 2,3-hexandione, UNII-559ANR3NVS, 2,3-Hexanodione, EINECS 223-350-8, 559ANR3NVS, NSC 31665, BRN 1699896, Methyl propyl glyoxal, DTXSID2047066, CHEBI:87583, AI3-35989, NSC-31665, HEXANEDIONE, 2,3-, DTXCID0027066, FEMA 2558, 2,3-HEXANEDIONE [FHFI], Acetyl-n-butyryl, methylpropylglyoxal, MFCD00009398, ACETYLBUTYRL, SCHEMBL108066, CHEMBL3187497, 2,3-Hexanedione, >=95%, FG, NSC31665, Tox21_302349, LMFA12000247, 2,3-Hexanedione, analytical standard, AKOS015899028, 2,3-Hexanedione, natural, 96%, FG, 2,3-Hexanedione, technical grade, 90%, NCGC00256020-01, LS-13150, CAS-3848-24-6, DB-049294, CS-0258819, NS00012987, 2,3-Hexanedione, Acetylbutyryl, NSC 31665, G86840, EN300-7149590, Q11186388, 2,3-Hexanodione, Methyl propyl diketone, methylpropyldiketone |
|---|---|
| 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 | CCCC=O)C=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of coffee, peach, roast chicken, beer, shoyu and clam. Flavour ingredient. 2,3-Hexanedione is found in many foods, some of which are animal foods, alcoholic beverages, coffee and coffee products, and pulses. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexane-2,3-dione |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.4 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWVFCEVNXHTDNF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.972 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.887 |
| Synonyms | 2,3-Hexandione, 2,3-Hexanodione, Acetyl butyryl, Acetylbutyryl, Butyryl acetyl, FEMA 2558, Methyl propyl diketone, Methyl propyl glyoxal, 2,3-Hexanedione, 2,3-hexane-dione, 2,3-hexanedione |
| Substituent Name | Alpha-diketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 2,3-Hexanedione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| 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 | -0.6142927999999999 |
| Inchi | InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3 |
| Smiles | CCCC(=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_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 2. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 3. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 4. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all