3-Acetyl-2,5-dimethylfuran
PubChem CID: 61527
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| Compound Synonyms | 3-Acetyl-2,5-dimethylfuran, 10599-70-9, 1-(2,5-dimethylfuran-3-yl)ethanone, 3-Acetyl-2,5-dimethyl furan, 1-(2,5-Dimethyl-3-furyl)ethan-1-one, Ethanone, 1-(2,5-dimethyl-3-furanyl)-, 2,5-Dimethyl-3-acetylfuran, 1-(2,5-dimethylfuran-3-yl)ethan-1-one, 2,5-Dimethyl-3-furyl methyl ketone, FEMA No. 3391, 1-(2,5-Dimethyl-3-furyl)ethanone, 1-(2,5-Dimethyl-3-furanyl)ethanone, Ketone, 2,5-dimethyl-3-furyl methyl, EINECS 234-216-3, UNII-798V2T7ZBV, 3-Acetyl-2-5-dimethylfuran, 798V2T7ZBV, DTXSID1030317, Furan, 3-acetyl-2,5-dimethyl, MFCD00010281, NSC-504254, DTXCID9010317, FEMA 3391, CHEBI:167367, NSC 504254, 1-(2,5-Dimethyl-3-furanyl)-Ethanone, 1-(2,5-dimethyl-furan-3-yl)-ethanone, 2,5-Dimethyl-3-furyl methyl ketone, 8CI, 1-(2,5-Dimethyl-3-furanyl)ethanone, 9CI, 3-ACETYL-2,5-DIMETHYLFURAN [FHFI], 3-ACETYL-2,5-DIMETHYL FURAN [FCC], 2.5-Dimethyl-3-acetyl furan, NSC504254, 2,5Dimethyl3acetylfuran, 3-acetyl 2.5-dimethylfuran, SCHEMBL873084, 1(2,5Dimethyl3furanyl)ethanone, 1(2,5Dimethyl3furyl)ethan1one, CHEMBL1894194, 2,5Dimethyl3furyl methyl ketone, Ketone, 2,5dimethyl3furyl methyl, Ethanone, 1(2,5dimethyl3furanyl), Tox21_200275, 1-(2,5-dimethyluran-3-yl)ethanone, 3-Acetyl-2,5-dimethylfuran, 98%, AKOS009031202, AT17488, SB60961, 1-(2,5-Dimethyl-3-furyl)ethanone #, NCGC00091361-01, NCGC00091361-02, NCGC00257829-01, AS-61809, SY048648, CAS-10599-70-9, DB-022155, HY-114517, A1121, NS00005499, EN300-20898, 3-Acetyl-2,5-dimethylfuran, >=99%, FCC, FG, Q27266738 |
|---|---|
| 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 | Ccoccc5)C=O)C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,5-dimethylfuran-3-yl)ethanone |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | KBSVBCHYXYXDAG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Synonyms | 1-(2,5-Dimethyl-3-furanyl)-ethanone, 1-(2,5-Dimethyl-3-furanyl)ethanone, 1-(2,5-Dimethyl-3-furanyl)ethanone, 9CI, 1-(2,5-Dimethyl-3-furyl)ethan-1-one, 1-(2,5-Dimethyl-3-furyl)ethanone, 2,5-Dimethyl-3-acetylfuran, 2,5-Dimethyl-3-furyl methyl ketone, 2,5-Dimethyl-3-furyl methyl ketone, 8CI, 3-Acetyl-2-5-dimethylfuran, 3-Acetyl-2,5-dimethyl furan, Ethanone, 1-(2,5-dimethyl-3-furanyl)-, FEMA 3391, Furan, 3-acetyl-2,5-dimethyl, Ketone, 2,5-dimethyl-3-furyl methyl, 1-(2,5-Dimethylfuran-3-yl)ethan-1-one, 1-(2,5-Dimethyl-3-furanyl)ethanone, 9ci, 2,5-Dimethyl-3-furyl methyl ketone, 8ci, 3-acetyl-2,5-dimethyl furan |
| Substituent Name | Aryl alkyl ketone, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, coc |
| Compound Name | 3-Acetyl-2,5-dimethylfuran |
| Kingdom | Organic compounds |
| Exact Mass | 138.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 138.16 |
| 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/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 |
| Smiles | CC1=CC(=C(O1)C)C(=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643376