Furfuryl methyl ketone
PubChem CID: 228583
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| Compound Synonyms | 2-Furylacetone, 6975-60-6, Furylacetone, Furfuryl methyl ketone, 2-Acetonylfuran, 2-Propanone, 1-(2-furanyl)-, 1-(2-Furanyl)-2-propanone, 1-(furan-2-yl)propan-2-one, 1-(2-Furyl)-2-propanone, Methyl furfuryl ketone, 2-Furfuryl methyl ketone, (2-Furyl)-2-propanone, Furyl acetone, 2-Propanone, 1-(2-furyl)-, 1-Furyl-2-propanone, FEMA No. 2496, SI59VJ54CN, EINECS 230-234-0, NSC 21607, NSC-21607, 1-(2-Furyl)-propan-2-one, DTXSID6064535, 2-FURYL-1-PROPAN-2-ONE, 2-PROPANONE, (2-FURYL)-, (2-FURYL)-2-PROPANONE [FHFI], 2-furyl acetone, UNII-SI59VJ54CN, Acetonylfuran, 2-furyl-acetone, 1-(2-FURYL)PROPAN-2-ONE, MFCD02683084, (Furyl-2)-1-propanone-2, 1-(uran-2-yl)propan-2-one, SCHEMBL2419208, DTXCID0046561, FEMA 2496, CHEBI:178479, 1-(2-Furyl)acetone, AldrichCPR, NSC21607, 2-Propanone, 1-(2-furyl)-(8CI), AKOS022201414, AS-56575, NS00022705, G78539, Q26841303, F0001-1812, 230-234-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | CC=O)Ccccco5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Present in roasted onion, cooked potato, wheat bread, fried beef, pork liver, sherry and coffee. Flavouring ingredient. 1-(2-Furanyl)-2-propanone is found in many foods, some of which are alcoholic beverages, animal foods, onion-family vegetables, and potato. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)propan-2-one |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IQOJTGSBENZIOL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | (2-Furyl)-2-propanone, (Furyl-2)-1-propanone-2, 1-(2-Furyl)-2-propanone, 1-(2-furyl)propan-2-one, 2-Acetonylfuran, 2-Furfuryl methyl ketone, 2-Furylacetone, 2-Propanone, 1-(2-furanyl)-, 2-Propanone, 1-(2-furyl)-, Acetonylfuran, FEMA 2496, Furfuryl methyl ketone, Furylacetone, Methyl furfuryl ketone, 1-(2-Furyl)propan-2-one, 1-(2-furyl)-propan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | Furfuryl methyl ketone |
| Kingdom | Organic compounds |
| Exact Mass | 124.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 124.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3 |
| Smiles | CC(=O)CC1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279