Ethyl levulinate
PubChem CID: 10883
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| Compound Synonyms | ETHYL LEVULINATE, Ethyl 4-oxopentanoate, 539-88-8, Ethyl levulate, Ethyl laevulinate, Ethyl 4-ketovalerate, Ethyl 4-oxovalerate, Ethyl 3-acetylpropionate, Levulinic acid, ethyl ester, Pentanoic acid, 4-oxo-, ethyl ester, Ethyl ketovalerate, Ethyl acetylpropanoate, 4-oxopentanoic acid ethyl ester, FEMA No. 2442, Ethyl levulinate (natural), NSC 24876, UNII-7BU24CSS2G, EINECS 208-728-2, 7BU24CSS2G, MFCD00009209, BRN 0507641, DTXSID8047058, 4-oxo-pentanoic acid ethyl ester, AI3-00677, NSC-24876, ETHYL LEVULINATE [MI], ETHYL LEVULINATE [FCC], ETHYL LEVULINATE [FHFI], DTXCID6027058, GMEONFUTDYJSNV-UHFFFAOYSA-, 4-03-00-01562 (Beilstein Handbook Reference), ethyllevulinate, Ethyl laevulate, 4-Ketovaleric Acid Ethyl Ester, 3-Acetylpropionic Acid Ethyl Ester, Ethyl4-oxopentanoate, Ethyl levulinate, 99%, Levulinic Acid Ethyl Ester, SCHEMBL92709, ethyl 4-oxidanylidenepentanoate, 4-Oxovaleric Acid Ethyl Ester, CHEMBL3182933, FEMA 2442, NSC8863, CHEBI:169371, AAA53988, BCP30245, NSC-8863, NSC24876, Tox21_302292, BBL009708, STL141073, AKOS005716867, CS-W011009, DS-4184, Ethyl levulinate, >=98%, FCC, FG, Ethyl levulinate, natural, >=98%, FG, NCGC00256288-01, CAS-539-88-8, DB-052448, CS-0204023, L0120, NS00012425, EN300-59517, D77713, A829891, doi:10.14272/GMEONFUTDYJSNV-UHFFFAOYSA-N.1, Q27268032, F0001-1401, BKQ, Levulinic acid ethyl ester 4-oxopentanoate, 4-Oxopentanoic acid ethyl ester, Ethyl laevulinate, Ethyl 4-oxovalerate, Ethyl 4-ketovalerate, Ethyl 3-acetylpropionate |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCOC=O)CCC=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-oxopentanoate |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O3 |
| Inchi Key | GMEONFUTDYJSNV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Ethyl 3-acetylpropionate, Ethyl 4-ketovalerate, Ethyl 4-oxopentanoate, Ethyl 4-oxovalerate, Ethyl acetylpropanoate, Ethyl ketovalerate, Ethyl laevulinate, Ethyl levulate, Ethyl levulinate, FEMA 2442, Levulinic acid, ethyl ester, Pentanoic acid, 4-oxo-, ethyl ester, Ethyl levulinic acid, Ethyl 4-oxopentanoic acid, ethyl levulinate |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Ethyl levulinate |
| Kingdom | Organic compounds |
| Exact Mass | 144.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 144.17 |
| 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/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 |
| Smiles | CCOC(=O)CCC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Gamma-keto acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933