Ethyl 2-methylbutyrate
PubChem CID: 24020
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| Compound Synonyms | Ethyl 2-methylbutyrate, 7452-79-1, ETHYL 2-METHYLBUTANOATE, Butanoic acid, 2-methyl-, ethyl ester, Ethyl 2-methyl butyrate, Butyric acid, 2-methyl-, ethyl ester, Ethyl alpha-methylbutyrate, 2-Methylbutanoic acid ethyl ester, FEMA No. 2443, UNII-L1T4AB29DS, NSC 1103, L1T4AB29DS, Ethyl .alpha.-methylbutyrate, Ethyl 2-methylbutyrate (natural), ethyl 2-methyl-butanoate, NSC-1103, EINECS 231-225-4, AI3-35155, D-ethyl 2-methylbutyrate, DTXSID3052488, CHEBI:88452, FEMA 2443, EC 231-225-4, ETHYL 2-METHYLBUTYRATE [FCC], ETHYL 2-METHYLBUTYRATE [FHFI], (2R)-2-Methyl-butanoicAcidEthylEster, WE(2:0/4:0(2Me)), ETHYL 2-METHYLBUTANOATE, (+/-)-, 2-Methyl-ethyl ester(.+-.)-Butanoic acid, 2-Methyl-ethyl ester(.+/-.)-Butanoic acid, Ethyl2-Methylbutyrate-D3, DL-2-Methylbutyric Acid Ethyl Ester, Ethyl 2-methylbutyrate, mixture of enantiomers, MFCD00012217, ethyl-2-methylbutanoate, ethyl-2-methyl butyrate, Ethyl 2-methylbutyric acid, Ethyl DL-2-Methylbutyrate, Ethyl alpha -methylbutyrate, Ethyl 2-methyl-butanoic acid, ETHYL2-METHYLBUTANOATE, SCHEMBL118486, Ethyl 2-methylbutyrate, 99%, DTXCID4031061, 2-Methylbutyric acid ethyl ester, NSC1103, LMFA07010506, AKOS009166025, CS-W011108, 2-Methyl-ethyl ester(+-)-butanoic acid, LS-13338, 2-Methyl-ethyl ester(+/-)-butanoic acid, DB-055889, Ethyl 2-methylbutyrate, >=98%, FCC, FG, M0757, NS00001050, Butyric acid, 2-methyl-, ethyl ester (8CI), Ethyl 2-methylbutyrate Natural (Optically Active), Q1371466, 231-225-4 |
|---|---|
| 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 many fruits, e.g.raw and cooked apple, apricot, orange, grapefruit. Flavouring agent. It is used in fruit flavouring. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 88.9 |
| 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 2-methylbutanoate |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCRBXQFHJMCTLF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.697 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.409 |
| Synonyms | 2-Methyl-ethyl ester(.+-.)-butanoic acid, 2-Methyl-ethyl ester(.+/-.)-butanoic acid, 2-Methylbutanoic acid ethyl ester, Butanoic acid, 2-methyl-, ethyl ester, Butanoic acid, 2-methyl-, ethyl ester, (.+-.)-, Butanoic acid, 2-methyl-, ethyl ester, (.+/-.)-, Butyric acid, 2-methyl-, ethyl ester, Butyric acid, 2-methyl-, ethyl ester (8CI), Ethyl &alpha, -methylbutyrate, Ethyl 2-methyl butyrate, Ethyl 2-methylbutanoate, Ethyl 2-methylbutyrate, Ethyl alpha -methylbutyrate, Ethyl alpha-methylbutyrate, FEMA 2443, 2-Methylbutanoate ethyl ester, Butanoate, 2-methyl-, ethyl ester, Butyrate, 2-methyl-, ethyl ester, Ethyl 2-methylbutanoic acid, Ethyl a-methylbutyrate, Ethyl a-methylbutyric acid, Ethyl alpha-methylbutyric acid, Ethyl α-methylbutyrate, Ethyl α-methylbutyric acid, Ethyl 2-methylbutyric acid, Butyric acid, 2-methyl-, ethyl ester (8ci), Ethyl 2-methyl-butanoic acid, ethyl 2-methyl butyrate, ethyl 2-methylbutanoate, ethyl 2-methylbutyrate, ethyl 2-methylbutyrate* |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl 2-methylbutyrate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5675593999999997 |
| Inchi | InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 |
| Smiles | CCC(C)C(=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 |
- 1. Outgoing r'ship
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