Ethyl benzoylacetate
PubChem CID: 7170
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| Compound Synonyms | ETHYL BENZOYLACETATE, Ethyl 3-oxo-3-phenylpropanoate, 94-02-0, Ethyl benzoyl acetate, Benzoylacetic acid ethyl ester, Ethyl beta-oxobenzenepropanoate, Benzoylacetic acid, ethyl ester, Ethyl 3-phenyl-3-oxopropanoate, Benzenepropanoic acid, beta-oxo-, ethyl ester, Acetic acid, benzoyl-, ethyl ester, Ethyl 3-oxo-3-phenylpropionate, 1-Ethoxy-3-phenylpropane-1,3-dione, FEMA No. 2423, UNII-K8CHJ4MKM0, K8CHJ4MKM0, EINECS 202-295-3, ethylbenzoyl acetate, MFCD00009196, NSC 227214, Benzenepropanoic acid, .beta.-oxo-, ethyl ester, BRN 0389944, DTXSID4047094, AI3-01353, NSC-6774, NSC-227214, 3-oxo-3-phenyl-propionic acid ethyl ester, DTXCID2027094, Ethyl .beta.-oxobenzenepropanoate, ETHYL BENZOYLACETATE [MI], 3-OXO,3-PHENYL-PROPANOIC ACID,ETHYL ESTER, 4-10-00-02756 (Beilstein Handbook Reference), ETHYL BENZOYL ACETATE [FCC], ethylbenzoylacetate, ETHYL BENZOYL ACETATE [FHFI], 3-oxo-3-phenylpropionic acid ethyl ester, 3-OXO-3-PHENYLPROPANOIC ACID ETHYL ESTER, ethyl 2-benzoylacetate, Ethyl 3oxo3phenylpropanoate, Ethyl 3phenyl3oxopropanoate, Ethyl 3phenyl3oxopropionate, Ethyl benzoylacetate, 97%, Ethyl betaoxobenzenepropanoate, benzoyl-acetic acid-ethylester, 1Ethoxy3phenylpropane1,3dione, SCHEMBL124577, benzoyl acetic acid ethyl ester, ethyl 3-phenyl-3-oxopropionate, CHEMBL3182719, Ethyl betaketobetaphenylpropionate, FEMA 2423, NSC6774, CHEBI:173927, Acetic acid, benzoyl, ethyl ester, Ethyl 3-oxo-3-phenylpropanoate #, ethyl 3-phenyl-beta-ketopropanoate, HMS1789K04, ALBB-010188, STR00545, Tox21_302326, BBL027743, NSC227214, STK499920, AKOS000119880, betaOxobenzenepropanoic acid ethyl ester, CS-W007617, FE01440, CAS-94-02-0, s12382, NCGC00256276-01, AC-14224, SY003149, Benzenepropanoic acid, betaoxo, ethyl ester, DB-010078, Ethyl benzoylacetate, technical grade, 90%, B0097, NS00012374, EN300-17880, Ethyl benzoylacetate, technical, >=95% (HPLC), Ethyl benzoylacetate, Lonza quality, >=98% (GC), Ethyl benzoylacetate, redist., >=97.0% (HPLC), Ethyl benzoylacetate, Lonza quality, >=91.0% (GC), Q27282091, Z57055787, F0787-0004 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCOC=O)CC=O)cccccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-oxo-3-phenylpropanoate |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | 1-Ethoxy-3-phenylpropane-1,3-dione, 3-oxo,3-PHENYL-propanoIC ACID,ethyl ester, Acetic acid, benzoyl-, ethyl ester, Benzenepropanoic acid, beta-oxo-, ethyl ester, Benzoylacetic acid ethyl ester, Benzoylacetic acid, ethyl ester, Ethyl 3-oxo-3-phenylpropanoate, Ethyl 3-oxo-3-phenylpropionate, Ethyl 3-phenyl-3-oxopropanoate, Ethyl benzoyl acetate, Ethyl benzoylacetate, Ethyl beta-oxobenzenepropanoate, FEMA 2423, Ethyl 3-oxo-3-phenylpropanoic acid, benzoyl-acetic-ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O, cC(C)=O |
| Compound Name | Ethyl benzoylacetate |
| Kingdom | Organic compounds |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| Smiles | CCOC(=O)CC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279