Ethyl benzoate
PubChem CID: 7165
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| Compound Synonyms | ETHYL BENZOATE, 93-89-0, Benzoic acid, ethyl ester, Benzoic ether, Ethyl benzenecarboxylate, Benzoic Acid Ethyl Ester, Benzoyl ethyl ether, Ethylester kyseliny benzoove, FEMA No. 2422, Ethyl benzoate (natural), NSC 8884, EINECS 202-284-3, UNII-J115BRJ15H, J115BRJ15H, DTXSID3038696, AI3-01352, Benzoic acid-ethyl ester, NSC-8884, CHEMBL510714, BENZOIC ACID,ETHYL ESTER, DTXCID1018696, CHEBI:156074, EC 202-284-3, MFCD00009109, NSC 8884-d5, Ethylester kyseliny benzoove [Czech], HYDROUS BENZOYL PEROXIDE IMPURITY C (EP IMPURITY), HYDROUS BENZOYL PEROXIDE IMPURITY C [EP IMPURITY], Ethyl benzoate, >=99%, WLN: 2OVR, ETHYL BENZOATE [MI], SCHEMBL55674, ETHYL BENZOATE [FCC], ETHYL BENZOATE [FHFI], Ethyl benzoate, puriss., 98%, FEMA 2422, NSC8884, Ethyl benzoate, analytical standard, ECA35403, Tox21_302021, BBL010500, BDBM50304448, STK025151, Ethyl benzoate, >=99%, FCC, FG, AKOS003596787, CS-W018155, FE37512, HY-W017439, CAS-93-89-0, NCGC00255586-01, VS-02532, DB-002644, B0069, Ethyl benzoate, natural, >=99%, FCC, FG, NS00008338, EN300-16131, Ethyl benzoate, Vetec(TM) reagent grade, 98%, Q421100, Z53835169, F8880-7461, InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H, 202-284-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | CCOC=O)cccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Found in various fruits, e.g. apple, banana, sweet cherryand is also present in milk, butter, wines, black tea, bourbon vanilla and fruit brandies. Flavouring agent As with many volatile esters, ethyl benzoate has a pleasant odor. It is a component of some artificial fruit flavors., Ethyl benzoate is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P49841 |
| Iupac Name | ethyl benzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTZQAGJQAFMTAQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.479 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 2.81 |
| Synonyms | 2-methoxy-1-phenyl-ethanone, 2,4-Dihydroxy-6-methylbenzoate, 2,4-Dihydroxy-6-methylbenzoic acid, 4,6-Dihydroxy-o-toluic acid, Benzoic acid, C12-13-alkyl esters, Benzoic acid, C14-15-alkyl esters, Benzoic acid, C9-11-alkyl esters, Benzoic acid, ethyl ester, Benzoic acid,ethyl ester, Benzoic ether, Benzoyl ethyl ether, Ethyl benzenecarboxylate, Ethyl benzoate, Ethyl benzoic acid, Ethylester kyseliny benzoove, FEMA 2422, O-orsellinic acid, Orsellinate, Benzoic acid ethyl ester, Benzoate ethyl ester, Benzoate, ethyl ester, Ethyl benzenecarboxylic acid, 2-Methoxy-1-phenyl-ethanone, 4,6-Dihydroxy-O-toluic acid, O-Orsellinic acid, ethyl benzoate, ethyl benzoate* |
| Substituent Name | Benzoate ester, Benzylether, Benzoyl, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Ethyl benzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| 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 |
| Esol | -2.639933763636364 |
| Inchi | InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
| Smiles | CCOC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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