Phenethyl Benzoate
PubChem CID: 7194
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| Compound Synonyms | Phenethyl benzoate, 2-Phenylethyl benzoate, 94-47-3, Phenylethyl benzoate, Benzoic acid, 2-phenylethyl ester, Benzylcarbinyl benzoate, Phenethylbenzoate, Phenethyl alcohol, benzoate, BENZOIC ACID, PHENETHYL ESTER, Benzyl carbinyl benzoate, FEMA No. 2860, .beta.-Phenethyl benzoate, .beta.-Phenylethyl benzoate, 2-Fenylethylester kyseliny benzoove, phenylethylbenzoate, Benzoic acid phenethyl ester, EINECS 202-336-5, NSC 24096, BRN 2052132, DTXSID9047590, FINSOLV SUN, AI3-01813, beta-Phenethyl benzoate, 2-Fenylethylester kyseliny benzoove [Czech], beta-Phenylethyl benzoate, NSC-24096, 0C143929GK, B-PHENYLETHYL BENZOATE, X-TEND 226, DTXCID7027590, benzoic acid 2-phenylethyl ester, FEMA 2860, PHENETHYL BENZOATE [FHFI], CHEBI:156233, 4-09-00-00308 (Beilstein Handbook Reference), PHENYLETHYL ALCOHOL, BENZOATE, UNII-0C143929GK, Benzoic acid,2-phenylethyl ester, WLN: RVO2R, 2-Phenylethyl benzoate, 9CI, SCHEMBL168823, MEGxp0_000422, CHEMBL2252208, PHENETHYL BENZOATE [INCI], Phenethyl benzoate, >=99%, FG, NSC24096, Tox21_302622, MFCD00020681, AKOS003446898, CAS-94-47-3, NCGC00256633-01, AC-18661, BS-42460, NS00013110, P2893, F88270, Q27236591, 202-336-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=Ccccccc6))))))OCCcccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 2-phenylethyl benzoate, also known as benzylcarbinyl benzoate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. 2-phenylethyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-phenylethyl benzoate is a balsam, floral, and honey tasting compound found in ceylon cinnamon and linden, which makes 2-phenylethyl benzoate a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC(OCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, P05412 |
| Iupac Name | 2-phenylethyl benzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O2 |
| Scaffold Graph Node Bond Level | O=C(OCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSORMYZMWHVFOZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.498 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.838 |
| Synonyms | Benzoic acid 2-phenylethyl ester, Benzoic acid phenethyl ester, Benzoic acid, 2-phenylethyl ester, Benzoic acid, phenethyl ester, Benzyl carbinyl benzoate, Benzylcarbinyl benzoate, Phenethyl alcohol, benzoate, Phenylethyl benzoate, Benzoate 2-phenylethyl ester, Benzoate phenethyl ester, Benzoate, 2-phenylethyl ester, Benzoate, phenethyl ester, Benzyl carbinyl benzoic acid, Benzylcarbinyl benzoic acid, Phenethyl alcohol, benzoic acid, Phenylethyl benzoic acid, 2-Phenylethyl benzoic acid, 2-Fenylethylester kyseliny benzoove, 2-Phenylethyl benzoate, 9ci, beta-Phenethyl benzoate, beta-Phenylethyl benzoate, FEMA 2860, Phenethyl benzoate, Phenethylbenzoate, Phenylethylbenzoic acid, 2-phenyl ethyl benzoate, 2-phenylethyl benzoate, phenyl ethyl benzoate, phenylethyl benzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phenethyl Benzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.27 |
| 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 | -3.9615579411764705 |
| Inchi | InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
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