1-Hydroxy-2-butanone
PubChem CID: 521300
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-Hydroxybutan-2-one, 1-Hydroxy-2-butanone, 5077-67-8, 2-Butanone, 1-hydroxy-, 2-Oxobutanol, Ethyl hydroxymethyl ketone, FEMA No. 3173, 2-Oxo-1-butanol, hydroxybutanone, 1-hydroxybutanone, UNII-M57N50D82D, M57N50D82D, PROPIONYL CARBINOL, EINECS 225-790-6, MFCD00010259, DTXSID1063693, CHEBI:88390, FEMA 3173, 1-HYDROXY-2-BUTANONE [FHFI], 1-hydroxy-butan-2-one, DTXCID6040905, BBL103144, STL556954, AKOS007930063, CS-W005327, HY-W005327, SB83812, AS-57317, DA-69553, FH159084, PD164974, SY012223, NS00022259, C75383, EN300-195795, Q27160237 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | CCC=O)CO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of coffee and various edible mushrooms. Flavouring ingredient. 1-Hydroxy-2-butanone is found in mushrooms and coffee and coffee products. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxybutan-2-one |
| 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 | C4H8O2 |
| Inchi Key | GFAZHVHNLUBROE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-Hydroxybutan-2-one, 1-Hydroxybutanone, 2-Butanone, 1-hydroxy-, 2-Oxo-1-butanol, 2-Oxobutanol, Ethyl hydroxymethyl ketone, FEMA 3173, FEMA no. 3173, 2-oxo-1-Butanol, 1-Hydroxy-2-butanone, 1 -hydroxy-2-butanone |
| Substituent Name | Alpha-hydroxy ketone, Hydrocarbon derivative, Primary alcohol, Alcohol, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 1-Hydroxy-2-butanone |
| Kingdom | Organic compounds |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| 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 |
| Inchi | InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 |
| Smiles | CCC(=O)CO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-hydroxy ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625