Phenethyl valerate
PubChem CID: 81964
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Phenethyl valerate, 2-Phenylethyl pentanoate, 7460-74-4, Pentanoic acid, 2-phenylethyl ester, Phenylethyl valerate, 2-Phenethyl pentanoate, 2-Phenethyl valerate, Valeric acid, phenethyl ester, UNII-ZXI2952JET, ZXI2952JET, beta-PHENYLETHYL VALERATE, NSC 404213, Phenylethyl pentanoate, Phenylethyl N-valerate, EINECS 231-246-9, NSC-404213, valeric acid phenethyl ester, AI3-02945, DTXSID9064712, CHEBI:87323, Valeric acid, 2-phenylethyl ester, phenethyl pentanoate, VALERICACIDPHENYLETHYLESTER, Pentanoic acid,2-phenylethyl ester, Valerate phenethyl ester, 2-Phenethyl valeric acid, 2-Phenylethyl pentanoic acid, SCHEMBL873120, DTXCID4047705, BCP32509, NSC404213, Valeric acid, phenethyl ester (8CI), AKOS017169860, NS00022745, A12817, Q27159525, 2-Phenethyl pentanoate, Pentanoic acid, 2-phenylethyl ester, 231-246-9, 237-342-7 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=O)OCCcccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. 2-Phenylethyl pentanoate is found in peppermint. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl pentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDGPIBIURNPBSE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-Phenethyl pentanoate, 2-Phenethyl valerate, 2-Phenylethyl pentanoate, Beta-phenylethyl valerate, Pentanoic acid, 2-phenylethyl ester, Phenethyl valerate, Phenylethyl n-valerate, Phenylethyl pentanoate, Phenylethyl valerate, Valeric acid, 2-phenylethyl ester, Valeric acid, phenethyl ester, Valeric acid, phenethyl ester (8CI), Valeric acid phenethyl ester, 2-Phenethyl valeric acid, Valerate phenethyl ester, 2-Phenylethyl pentanoic acid, beta-Phenylethyl valerate, Phenylethyl N-valerate, Valeric acid, phenethyl ester (8ci), 2-phenylethyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Phenethyl valerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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 | -3.2650669999999993 |
| Inchi | InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 |
| Smiles | CCCCC(=O)OCCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128