Ethyl isovalerate
PubChem CID: 7945
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| Compound Synonyms | ETHYL ISOVALERATE, 108-64-5, Ethyl 3-methylbutanoate, Ethyl 3-methylbutyrate, Ethyl isopentanoate, Isovaleric acid, ethyl ester, Butanoic acid, 3-methyl-, ethyl ester, Ethyl isovalerianate, Ethyl beta-methylbutyrate, 3-Methylbutyric acid ethyl ester, 3-Methylbutanoic acid ethyl ester, FEMA No. 2463, Ethyl iso-pentanoate, Ethyl isovalerate (natural), Butyric acid, 3-methyl-, ethyl ester, CCRIS 1345, NSC 8869, ethyl iso-valerate, EINECS 203-602-3, Isopentanoic acid ethyl ester, BRN 1744677, Ethylisovalerate, DTXSID3047057, CHEBI:31571, AI3-21996, UNII-9ZZ5597636, ethyl 3-methyl-butanoate, NSC-8869, Isovaleric Acid Ethyl Ester, ETHYL ISOVALERATE [MI], ETHYL ISOVALERATE [FCC], 9ZZ5597636, DTXCID1027057, ETHYL ISOVALERATE [FHFI], PPXUHEORWJQRHJ-UHFFFAOYSA-, Ethyl Isovalerate(Isovaleric Acid Ethyl Ester), (CH3)2CHCH2C(O)OC2H5, Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI), WE(2:0/4:0(3Me)), MFCD00009203, Ethyl isovalerate, 98%, SCHEMBL27828, CHEMBL3183097, FEMA 2463, NSC8869, 3-methyl-butyric acid ethyl ester, WLN: 2OV1Y1 & 1, 3-Methyl-butanoic acid ethyl ester, Tox21_301194, LMFA07010511, Ethyl isovalerate, analytical standard, AKOS008947869, Ethyl isovalerate, >=98%, FCC, FG, NCGC00248327-01, NCGC00255092-01, CAS-108-64-5, FE162240, LS-13340, Ethyl isovalerate, purum, >=97.0% (GC), I0194, NS00012424, Ethyl isovalerate, natural, >=98%, FCC, FG, Q2815995, F1905-7028, 203-602-3 |
|---|---|
| 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 | CCOC=O)CCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in fruits and vegetables e.g. apple, banana, melon, strawberry, pineapple, blackberries and celery. It is used in fruit aroma compositions. Flavouring ingredient. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03181 |
| Iupac Name | ethyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPXUHEORWJQRHJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.072 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 2.279 |
| Synonyms | 3-Methylbutanoic acid ethyl ester, 3-Methylbutyric acid ethyl ester, Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI), Ethyl 3-methylbutanoate, Ethyl 3-methylbutyrate, Ethyl beta-methylbutyrate, Ethyl iso-pentanoate, Ethyl isopentanoate, Ethyl isovalerate, Ethyl isovalerianate, Ethylisovalerate, FEMA 2463, Isovaleric acid, ethyl ester, Ethyl 3-methylbutyric acid, Ethyl b-methylbutyrate, Ethyl b-methylbutyric acid, Ethyl beta-methylbutyric acid, Ethyl β-methylbutyrate, Ethyl β-methylbutyric acid, Ethyl isopentanoic acid, Ethyl isovaleric acid, Butyric acid, 3-methyl-, ethyl ester (6ci,7ci,8ci), Ethyl 3-methyl-butanoic acid, Ethyl 3-methyl butanoic acid, ethyl 3-methyl butanoate, ethyl 3-methylbutanoate, ethyl 3-methylbutyrate, ethyl isopentanoate, ethyl isovalerate, ethyl isovalerate*, ethyl-iso-valerate, ethyl-isovalerate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -1.4856593999999999 |
| Inchi | InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 |
| Smiles | CCOC(=O)CC(C)C |
| 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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