Ethyl Decanoate
PubChem CID: 8048
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| Compound Synonyms | ETHYL DECANOATE, Ethyl caprate, 110-38-3, Ethyl decylate, Decanoic acid, ethyl ester, Decanoic Acid Ethyl Ester, Capric acid ethyl ester, Ethyl caprinate, Ethyl n-decanoate, Capric acid, ethyl ester, Ethyl decanoate (natural), FEMA No. 2432, n-Capric acid ethyl ester, UNII-GY39FB86UO, NSC 8909, EINECS 203-761-9, GY39FB86UO, Ethyl ester of Decanoic acid, BRN 1762128, DTXSID0044363, CHEBI:87430, AI3-01976, NSC-8909, Decanoic acid-ethyl ester, MFCD00009581, ETHYL CAPRATE [MI], ETHYL DECANOATE [FCC], ETHYL DECANOATE [FHFI], DTXCID8024363, WE(2:0/10:0), ETHYL CAPRATE [INCI], WLN: 9VO2, SCHEMBL116995, CHEMBL3184829, FEMA 2432, NSC8909, Ethyl decanoate, analytical standard, Tox21_301180, LMFA07010455, AKOS009158697, Ethyl decanoate, >=98%, FCC, FG, CS-W015600, HY-W014884, NCGC00248319-01, NCGC00255078-01, BS-14328, CAS-110-38-3, Ethyl decanoate, ReagentPlus(R), >=99%, D0022, NS00012390, Ethyl decanoate, natural, >=98%, FCC, FG, E83014, Ethyl decanoate, Vetec(TM) reagent grade, 98%, Q5404454, 203-761-9 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCC=O)OCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in sweet and sour cherry, pineapple, blackberry, plum, quince, cape gooseberry, pawpaw, crispbread, wines, spirits, cerimon (Monstera deliciosa) and roasted filbert. Flavouring agent. Ethyl decanoate is found in many foods, some of which are fruits, german camomile, nuts, and sweet marjoram. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | ethyl decanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGXWDWUGBIJHDO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.563 |
| Rotatable Bond Count | 10.0 |
| State | Liquid |
| Logd | 3.843 |
| Synonyms | Capric acid ethyl ester, Capric acid, ethyl ester, Decanoic acid, ethyl ester, Ethyl caprate, Ethyl caprinate, Ethyl decanoate, Ethyl decylate, Ethyl ester of decanoic acid, Ethyl n-decanoate, FEMA 2432, N-capric acid ethyl ester, Decanoic acid ethyl ester, Caprate ethyl ester, Decanoate ethyl ester, Ethyl capric acid, Ethyl decanoic acid, Ethyl ester OF decanoic acid, Ethyl N-decanoate, N-Capric acid ethyl ester, ethyl caprate, ethyl decanoate, ethyl decanoate b, ethylcaprate |
| Substituent Name | Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl Decanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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 |
| Esol | -3.3388963999999994 |
| Inchi | InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)OCC |
| Nring | 0.0 |
| 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 |
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