Ethyl 4-methylpentanoate
PubChem CID: 117477
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| Compound Synonyms | Ethyl 4-methylvalerate, Ethyl 4-methylpentanoate, 25415-67-2, Ethyl isocaproate, Pentanoic acid, 4-methyl-, ethyl ester, Ethyl isohexanoate, Valeric acid, 4-methyl-, ethyl ester, 4-Methylvaleric Acid Ethyl Ester, UNII-DZX6U00Q87, Ethyl iso-hexanoate, DZX6U00Q87, EINECS 246-955-9, AI3-33648, DTXSID6067094, FEMA NO. 4343, ETHYL 4-METHYLPENTANOATE [FHFI], ethyl 4-methyl valerate, Ethyl 4-Methylpentanoate, Ethyl 4-Methylvalerate, Ethyl Isocaproate, Ethyl Isohexanoate, 4-Methylpentanoic Acid Ethyl Ester, ethyl isobutylacetate, MFCD00042887, Ethyl4-methylpentanoate, Ethyl-4-methyl-pentanoate, Ethyl 4-methylpentanoic acid, SCHEMBL103981, DTXCID4037299, CHEBI:89445, LMFA07010869, Pentanoic acid,4-methyl-,ethyl ester, AKOS009165289, FE52521, BS-22311, Ethyl 4-methylvalerate, >=97.0% (GC), DB-067395, CS-0151589, NS00021943, D81903, Q27161641, 246-955-9 |
|---|---|
| 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)CCCC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFQRUTMGVBMTFQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.466 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.035 |
| Synonyms | Ethyl 4-methylvalerate, Ethyl isocaproate, Ethyl isohexanoate, Pentanoic acid, 4-methyl-, ethyl ester, Valeric acid, 4-methyl-, ethyl ester, Ethyl 4-methylpentanoic acid, ethyl isocaproate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl 4-methylpentanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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 | -1.9413267999999997 |
| Inchi | InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3 |
| Smiles | CCOC(=O)CCC(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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FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Capsicum Tetragonum (Plant) Rel Props:Reference: