Ethyl 3-oxohexanoate
PubChem CID: 238498
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| Compound Synonyms | Ethyl 3-oxohexanoate, Ethyl butyrylacetate, 3249-68-1, Ethyl butyroacetate, Hexanoic acid, 3-oxo-, ethyl ester, Ethyl 3-Ketohexanoate, Ethyl beta-ketohexanoate, Ethyl alpha-butyrylacetate, Ethyl .alpha.-butyrylacetate, FEMA No. 3683, 3-Oxohexanoic Acid Ethyl Ester, 3-Ketohexanoic Acid Ethyl Ester, EINECS 221-835-9, ETHYL-3-OXOHEXANOATE, 8Q1AHG710E, 3-oxo-hexanoic acid ethyl ester, AI3-23360, NSC-42868, ETHYL BUTYROYLACETATE, Butyrylacetic acid ethyl ester, CHEBI:18119, KQWWVLVLVYYYDT-UHFFFAOYSA-, DTXSID00186217, 3-Keto-n-hexanoic acid ethyl ester, ETHYL 3-OXOHEXANOATE [FHFI], NSC 42868, ETHYL 3-PROPYL-3-OXOPROPANOATE, CAPROIC ACID, .BETA.-OXO-, ETHYL ESTER, UNII-8Q1AHG710E, ethyl butrylacetate, MFCD00009401, ethyl 3-oxo-caproate, Ethyl 3-oxo-hexanoate, ethyl 3-keto-n-hexanoate, Ethyl alpha -butyrylacetate, SCHEMBL21832, Ethyl 3-oxohexanoate, 98%, 3-oxo-hexanoic-acid ethyl ester, Ethyl 3-oxohexanoate, >=98%, FEMA 3683, DTXCID10108708, NSC42868, STR02918, BBL027758, STL185596, AKOS000121353, CS-W016203, FE60060, HY-W015487, ethyl butyrylacetate, ethyl 3-oxohexanoate, BP-12706, Ethyl butyrylacetate Ethyl 3-oxohexanoate, DB-013157, K0030, NS00022051, CAPROIC ACID, BETA-OXO-, ETHYL ESTER, EN300-21228, C02975, E76474, Q27102838, F0001-0965, Ethyl Butyrylacetate, Ethyl 3-Ketohexanoate, 3-Ketohexanoic Acid Ethyl Ester, 221-835-9 |
|---|---|
| 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 | CCCC=O)CC=O)OCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | Flavouring agent |
| Classyfire Subclass | Beta-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-oxohexanoate |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O3 |
| Inchi Key | KQWWVLVLVYYYDT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-Keto-n-hexanoic acid ethyl ester, Ethyl &alpha, -butyrylacetate, Ethyl 3-oxohexanoate, Ethyl 3-oxohexanoic acid, Ethyl alpha -butyrylacetate, Ethyl alpha-butyrylacetate, Ethyl beta-ketohexanoate, Ethyl butyroacetate, Ethyl butyrylacetate, Ethyl butyrylacetic acid, ETHYL-3-oxohexanoATE, FEMA 3683, Hexanoic acid, 3-oxo-, ethyl ester, 3-keto-N-Hexanoic acid ethyl ester, ethyl 3-oxohexanoate |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Ethyl 3-oxohexanoate |
| Kingdom | Organic compounds |
| Exact Mass | 158.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 158.19 |
| 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/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 |
| Smiles | CCCC(=O)CC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-keto acids and derivatives |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071