Acetoxyacetone
PubChem CID: 11593
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| Compound Synonyms | Acetoxyacetone, 2-Oxopropyl acetate, 592-20-1, Acetonyl acetate, Acetol acetate, Acetoxypropanone, O-Acetylacetol, Acetylmethyl acetate, 1-Acetoxyacetone, Acetoxy-2-propanone, 1-Acetoxy-2-propanone, 2-Propanone, 1-(acetyloxy)-, 1-Hydroxy-2-propanone acetate, 2-Propanone, 1-hydroxy-, acetate, 1-(Acetyloxy)-2-propanone, 1-Acetoxy-propan-2-one, 1-Acetyloxy-propan-2-one, NSC 2298, NSC 7614, UNII-CM71768T6Q, acetic acid 2-oxo-propyl ester, CM71768T6Q, NSC-2298, NSC-7614, EINECS 209-746-3, AI3-08537, DTXSID3060459, ACETIC ACID ACETONYL ESTER, 2-Propanone, acetate, 2-Propanone, 1-hydroxy-, acetate (8CI), OAcetylacetol, 1Acetoxyacetone, Essigsaure Aceton, 1Acetoxy2propanone, 2Oxopropyl acetate, 2-Oxopropyl acetic acid, 1Hydroxy2propanone acetate, 2Propanone, 1(acetyloxy), SCHEMBL36403, 2Propanone, 1hydroxy, acetate, DTXCID2042565, NSC2298, NSC7614, CHEBI:173422, MFCD00042848, AKOS005216397, 2Propanone, 1hydroxy, acetate (8CI), AS-57244, DB-003580, A1066, Acetoxyacetone, technical, >=98.0% (GC), CS-0204514, NS00020100, EN300-84044, D88372, Q27275533, ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE, ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)OCC=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Maillard product. Acetoxyacetone is found in pineapple. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxopropyl acetate |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBERHVIZRVGDFO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | 0.303 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.199 |
| Synonyms | 1-(Acetyloxy)-2-propanone, 1-Acetoxy-2-propanone, 1-Acetoxy-propan-2-one, 1-Acetoxyacetone, 1-Acetyloxy-propan-2-one, 1-Hydroxy-2-propanone acetate, 2-Oxopropyl acetate, 2-Propanone, 1-(acetyloxy)-, 2-Propanone, 1-hydroxy-, acetate, 2-Propanone, 1-hydroxy-, acetate (8CI), ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE, Acetol acetate, Acetonyl acetate, acetoxy-2-propanone, Acetoxyacetone, Acetoxypropanone, Acetylmethyl acetate, O-acetylacetol, 2-Propanone, 1-hydroxy-, acetate (8ci), ACETIC ACID,(2-oxopropyl) ester acetonylacetATE, Acetoxy-2-propanone, O-Acetylacetol, 2-Oxopropyl acetic acid, acetol acetate, acetoxyacetone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Acetoxyacetone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| 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 | -0.28001919999999986 |
| Inchi | InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 |
| Smiles | CC(=O)COC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-acyloxy ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600