Benzyl phenylacetate
PubChem CID: 60999
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| Compound Synonyms | Benzyl phenylacetate, 102-16-9, benzyl 2-phenylacetate, BENZENEACETIC ACID, PHENYLMETHYL ESTER, Benzyl benzeneacetate, Benzyl alpha-toluate, Phenylmethyl benzeneacetate, Acetic acid, phenyl-, benzyl ester, FEMA No. 2149, A7LDA0CIWF, EINECS 203-008-4, Phenylacetic Acid Benzyl Ester, Phenylacetic acid, benzyl ester, DTXSID6024597, Benzylphenylacetate fcc, AI3-02943, DTXCID904597, PHENYLMETHYL PHENYLACETATE, BENZYL PHENYLACETATE [FCC], BENZYL PHENYLACETATE [FHFI], PHENYL METHYL BENZENE ACETATE, BENZYLPHENYL ACETATE, UNII-A7LDA0CIWF, Acetic acid-benzylphenyl ester, MFCD00022045, Benzyl .alpha.-toluate, MLS002454388, SCHEMBL361779, phenyl-acetic acid benzyl ester, SCHEMBL9409655, CHEMBL1303827, FEMA 2149, Phenylmethyl benzeneacetate, 9CI, CHEBI:174169, HMS3039F07, AAA10216, Tox21_200685, AKOS015915668, Benzyl phenylacetate, analytical standard, NCGC00091872-01, NCGC00091872-02, NCGC00258239-01, AS-76608, Benzyl phenylacetate, >=98%, FCC, FG, CAS-102-16-9, SMR001372004, DB-243101, CS-0439888, NS00012011, P0121, D91901, Q27273733, 203-008-4, Acetic acid, phenyl-, benzyl ester (6CI,7CI,8CI), Benzyl benzeneacetate, Benzyl phenylacetate, Benzyl a-toluate |
|---|---|
| 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(CCC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=CCcccccc6)))))))OCcccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used in food flavouring. |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OCC1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 2-phenylacetate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Subclass | Phenylacetic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O2 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OCc1ccccc1 |
| Inchi Key | MIYFJEKZLFWKLZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Acetic acid, phenyl-, benzyl ester, Benzeneacetic acid, phenylmethyl ester, Benzyl &alpha, -toluate, Benzyl alpha-toluate, Benzyl benzeneacetate, Benzyl phenylacetate, Benzylphenyl acetate, Benzylphenylacetate FCC, FEMA 2149, Phenylacetic acid, benzyl ester, Phenylmethyl benzeneacetate, 9CI, Phenylmethyl benzeneacetic acid, Phenylmethyl benzeneacetate, 9ci, Benzyl 2-phenylacetic acid, benzyl phenylacetate |
| Substituent Name | Phenylacetate, Benzyloxycarbonyl, Benzylether, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Benzyl phenylacetate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)CC(=O)OCC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455 - 2. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 4. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493