Ethyl 3-phenylpropionate
PubChem CID: 16237
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| Compound Synonyms | Ethyl 3-phenylpropionate, Ethyl 3-phenylpropanoate, 2021-28-5, Ethyl hydrocinnamate, Benzenepropanoic acid, ethyl ester, 3-Phenylpropionic Acid Ethyl Ester, Ethyl dihydrocinnamate, Hydrocinnamic acid, ethyl ester, ETHYL BENZENEPROPANOATE, Ethylhydrocinnamoate, Ethylphenyl propanoate, FEMA No. 2455, ethyl benzylacetate, UNII-58E9Z9V64D, DTXSID9047095, 58E9Z9V64D, EINECS 217-966-6, MFCD00009206, ethyl beta-phenylpropionate, NSC 126040, NSC-126040, AI3-11591, DTXCID7027095, Hydrocinnamic acid, ethyl ester (8CI), ETHYL 3-PHENYLPROPIONATE [FHFI], Ethyl3-phenylpropionate, ethylhydrocinnamate, EPP cpd, 3-phenyl-propionic acid ethyl ester, HYDROCINNAMIC ACID ETHYL ESTER, ethyl phenylpropanoate, ethyl 3phenylpropionate, Ethyl 3-phenylproprionate, Ethyl hydrocinnamate, 99%, SCHEMBL304816, CHEMBL2252095, FEMA 2455, CHEBI:173833, ETHYL BETA-PHENYLPROPANOATE, 3-phenylpropanoic acid ethyl ester, 3-phenyl-propanoic acid ethyl ester, Tox21_302337, BBL035649, NSC126040, STL442490, AKOS005256946, CS-W002049, FE39043, Ethyl 3-phenylpropionate, >=98%, FG, NCGC00256223-01, AC-23568, CS-11279, SY013603, CAS-2021-28-5, DB-014798, NS00021817, P1304, EN300-7403201, ETHYL HYDROCINNAMATE, ETHYL B-PHENYLPROPIONATE, Q27261590, 3-Phenylpropionic acid ethyl ester, Ethyl hydrocinnamate, 217-966-6 |
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| 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 | CCOC=O)CCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-phenylpropanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JAGZUIGGHGTFHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Benzenepropanoic acid, ethyl ester, Ethyl 3-phenylpropanoate, Ethyl 3-phenylpropionate, Ethyl 3-phenylproprionate, Ethyl benzenepropanoate, Ethyl dihydrocinnamate, Ethyl hydrocinnamate, Ethylhydrocinnamoate, Ethylphenyl propanoate, FEMA 2455, Hydrocinnamic acid, ethyl ester, Hydrocinnamic acid, ethyl ester (8ci), Vanilglycolic acid, Ethyl 3-phenylpropanoic acid, ethyl 3-phenyl propionate, ethyl 3-phenylpropionate, ethyl dihydrocinnamate, ethyl-3-phenyl propionate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl 3-phenylpropionate |
| Kingdom | Organic compounds |
| Exact Mass | 178.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| 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/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
| Smiles | CCOC(=O)CCC1=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 Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10820098 - 4. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 5. Outgoing r'ship
FOUND_INto/from Seriphidium Brevifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698005