1-Acetoxy-2-butanone
PubChem CID: 15302
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| Compound Synonyms | 2-Oxobutyl acetate, 1-Acetoxy-2-butanone, 1575-57-1, 1-Hydroxy-2-butanone acetate, 2-Butanone, 1-(acetyloxy)-, 2-BUTANONE, 1-HYDROXY-, ACETATE, 1-(Acetyloxy)-2-butanone, NSC 84222, BRN 1755049, 9ZR62CUM43, NSC-84222, acetic acid 2-oxobutyl ester, DTXSID00166271, 4-02-00-00297 (Beilstein Handbook Reference), MFCD00027021, 1-Acetoxy-butan-2-one, UNII-9ZR62CUM43, SCHEMBL713608, DTXCID9088762, ALBB-031528, NSC84222, 2-Butanone, 1-(acetyloxy)-(9CI), AKOS024429073, LS-11419, CS-0359350, NS00025123, 605-102-4 |
|---|---|
| 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 | CCC=O)COC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxobutyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Inchi Key | LHGWJCBYBIICPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-acetoxy-2-butanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | 1-Acetoxy-2-butanone |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O3/c1-3-6(8)4-9-5(2)7/h3-4H2,1-2H3 |
| Smiles | CCC(=O)COC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600