Ethyl valerate
PubChem CID: 10882
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| Compound Synonyms | ETHYL VALERATE, Ethyl pentanoate, 539-82-2, Pentanoic acid, ethyl ester, Ethyl n-valerate, Valeric acid, ethyl ester, Ethylvalerate, Ethyl valerianate, Pentanoic acid ethyl ester, FEMA No. 2462, Valeric Acid Ethyl Ester, n-Valeric acid ethyl ester, MFCD00009479, UNII-95R258T4P6, NSC 8868, NSC-8868, EINECS 208-726-1, ETHYL N-PENTANOATE, 95R258T4P6, ETHYL VALERATE [FCC], ETHYL VALERATE [FHFI], AI3-01270, DTXSID6040161, CHEBI:89771, ICMAFTSLXCXHRK-UHFFFAOYSA-, Valeric acid, ethyl ester (8CI), AMYLMETACRESOL IMPURITY H [EP IMPURITY], AMYLMETACRESOL IMPURITY H (EP IMPURITY), Ethyln valerate, Ethyl valerate, 99%, Valeric acid-ethyl ester, CHEMBL47483, SCHEMBL127083, Ethyl valerate, >=98%, FG, DTXCID4020161, FEMA 2462, NSC8868, Ethyl valerate, analytical standard, HY-B2003, LMFA07010881, AKOS008948340, N-VALERIC ACID ETHYL ESTER [MI], LS-13334, DB-003655, NS00012474, V0004, Ethyl valerate, natural (US), >=98%, FG, A829879, Q1193173, F0001-1400, 208-726-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=O)OCC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in wines, Bantu beer, sake, honey, apple, banana, morello cherry, guava and other fruits. Flavouring agent Ethyl pentanoate, also commonly known as ethyl valerate, is an organic compound used in flavors. It is an ester with the molecular formula C7H14O2. This colourless liquid is poorly soluble in water but miscible with organic solvents. Ethyl pentanoate is found in many foods, some of which are sweet bay, pomes, apple, and spearmint. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl pentanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | ICMAFTSLXCXHRK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | Ethyl n-valerate, Ethyl pentanoate, Ethyl valerate, Ethyl valerianate, FEMA 2462, N-valeric acid ethyl ester, Pentanoic acid, ethyl ester, Valeric acid, ethyl ester, Valeric acid, ethyl ester (8CI), Ethyl pentanoic acid, Ethyl N-valerate, N-Valeric acid ethyl ester, Valeric acid, ethyl ester (8ci), ethyl n-valerate, ethyl pentanoate, ethyl valerate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl valerate |
| Kingdom | Organic compounds |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3 |
| Smiles | CCCCC(=O)OCC |
| 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 Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
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FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
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FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
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