Phenethyl salicylate
PubChem CID: 62332
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| Compound Synonyms | Phenethyl salicylate, 87-22-9, 2-Phenylethyl 2-hydroxybenzoate, phenethyl 2-hydroxybenzoate, Phenylethyl salicylate, 2-Phenylethyl salicylate, Phenylethyl salicyalte, Benzylcarbinyl salicylate, BENZOIC ACID, 2-HYDROXY-, 2-PHENYLETHYL ESTER, Salicylic acid, phenethyl ester, FEMA No. 2868, Benzyl carbinyl salicylate, UNII-6LDP0U8UB0, 6LDP0U8UB0, NSC-72035, Benzylcarbinyl 2-hydroxybenzoate, EINECS 201-732-5, NSC 72035, .beta.-Phenylethyl salicylate, AKS-BBB/661, Benzoic acid, 2-hydroxy-, 2-phenylethyl, AI3-02933, DTXSID0052592, FEMA 2868, PHENETHYL SALICYLATE [FCC], PHENETHYL SALICYLATE [FHFI], beta-Phenylethyl salicylate, MFCD00020036, Phenethyl salicylic acid, 2-Hydroxybenzoic Acid 2-Phenylethyl Ester, beta -phenylethyl salicylate, NCIOpen2_003663, SCHEMBL112400, Salicylic Acid Phenethyl Ester, CHEMBL3730787, DTXCID7031165, CHEBI:173744, Salicylic Acid 2-Phenylethyl Ester, NSC72035, Phenethyl salicylate, >=97%, FG, 2-Phenylethyl 2-hydroxybenzoic acid, STL067279, 2-Hydroxybenzoic Acid Phenethyl Ester, AKOS000319541, CS-W020977, Salicylic acid, phenethyl ester (8CI), NS00013124, P2165, D92192, Q27265102, 201-732-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6O)))))))OCCcccccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | It is used imitation fruit flavours |
| Scaffold Graph Node Level | OC(OCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl 2-hydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C(OCCc1ccccc1)c1ccccc1 |
| Inchi Key | YNMSDIQQNIRGDP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | &beta, -phenylethyl salicylate, 2-Phenylethyl 2-hydroxybenzoate, 2-Phenylethyl salicylate, AKS-BBB/661, Benzoic acid, 2-hydroxy-, 2-phenylethyl, Benzoic acid, 2-hydroxy-, 2-phenylethyl ester, Benzyl carbinyl salicylate, Benzylcarbinyl 2-hydroxybenzoate, Benzylcarbinyl salicylate, beta -Phenylethyl salicylate, Beta-phenylethyl salicylate, FEMA 2868, Phenethyl salicylate, Phenylethyl salicyalte, Phenylethyl salicylate, Salicylic acid, phenethyl ester, Salicylic acid, phenethyl ester (8CI), Phenethyl salicylic acid, AKS-bbb/661, beta-Phenylethyl salicylate, Salicylic acid, phenethyl ester (8ci), 2-Phenylethyl 2-hydroxybenzoic acid, phenylethyl salicylate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Phenethyl salicylate |
| Kingdom | Organic compounds |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| 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/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2 |
| Smiles | C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006