Phenethyl phenylacetate
PubChem CID: 7601
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| Compound Synonyms | Phenethyl phenylacetate, 102-20-5, 2-Phenylethyl phenylacetate, Benzeneacetic acid, 2-phenylethyl ester, phenethyl 2-phenylacetate, Phenylethyl phenylacetate, 2-phenylethyl 2-phenylacetate, Phenylacetic acid, phenethyl ester, ACETIC ACID, PHENYL-, PHENETHYL ESTER, Benzylcarbinyl alpha-toluate, Phenethyl alpha-toluate, Benzylcarbinyl phenylacetate, 2-Phenylethyl alpha-toluate, 2-Phenylethyl benzeneacetate, FEMA No. 2866, NSC 6676, AI3-20106, .beta.-Phenylethyl phenylacetate, Phenethyl .alpha.-toluate, EINECS 203-013-1, UNII-5J5OJ7GH15, beta-Phenylethyl phenylacetate, Benzylcarbinyl .alpha.-toluate, 2-Phenylethyl .alpha.-toluate, BRN 2214383, 5J5OJ7GH15, DTXSID0044494, NSC-6676, Phenylacetic Acid 2-Phenylethyl Ester, Phenylacetic acid, 2-phenylethyl ester, Benzyl carbinyl phenylacetate, DTXCID8024494, FEMA 2866, EC 203-013-1, 3-09-00-02183 (Beilstein Handbook Reference), PHENETHYL PHENYLACETATE [FCC], PHENETHYL PHENYLACETATE [FHFI], alpha -toluate, Phenethyl alpha -toluate, Phenethyl phenylacetic acid, WLN: R2OV1R, 2-Phenylethyl alpha -toluate, Benzylcarbinyl alpha -toluate, SCHEMBL245747, beta -phenylethyl phenylacetate, CHEMBL3183441, NSC6676, CHEBI:173735, 2-Phenylethyl 2-phenylacetic acid, Tox21_300689, AKOS015915025, FP55040, NCGC00248140-01, NCGC00254597-01, AC-10231, AS-64043, CAS-102-20-5, Phenethyl phenylacetate, >=98%, FCC, FG, NS00003525, P0126, A50727, Q27262386, 203-013-1 |
|---|---|
| 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)CC1CCCCC1 |
| Deep Smiles | O=CCcccccc6)))))))OCCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Imitation fruit flavouring ingredient. Phenethyl phenylacetate is found in linden. |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OCCC1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P19838 |
| Iupac Name | 2-phenylethyl 2-phenylacetate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O2 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOZIRNMDEZKZHM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -4.307 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.088 |
| Synonyms | &alpha, -toluate, &beta, -phenylethyl phenylacetate, 1-Phenylethyl phenylacetate, 2-Phenylethyl &alpha, -toluate, 2-Phenylethyl alpha -toluate, 2-Phenylethyl alpha-toluate, 2-Phenylethyl benzeneacetate, 2-Phenylethyl phenylacetate, Acetic acid, phenyl-, phenethyl ester, alpha -Toluate, Benzeneacetic acid, 2-phenylethyl ester, Benzyl carbinyl phenylacetate, Benzylcarbinyl &alpha, -toluate, Benzylcarbinyl alpha -toluate, Benzylcarbinyl alpha-toluate, Benzylcarbinyl phenylacetate, beta -Phenylethyl phenylacetate, Beta-phenylethyl phenylacetate, FEMA 2866, Phenethyl &alpha, -toluate, Phenethyl alpha -toluate, Phenethyl alpha-toluate, Phenethyl phenylacetate, Phenylacetic acid, 2-phenylethyl ester, Phenylacetic acid, phenethyl ester, Phenylethyl phenylacetate, Phenethyl phenylacetic acid, beta-Phenylethyl phenylacetate, 2-Phenylethyl 2-phenylacetic acid, 2-phenylethyl phenyl acetate, 2-phenylethyl phenylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl phenylacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.3 |
| 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 | -3.865305733333333 |
| Inchi | InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 |
| Smiles | C1=CC=C(C=C1)CCOC(=O)CC2=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 | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1466