tert-Butyl propionate
PubChem CID: 88561
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| Compound Synonyms | tert-Butyl propionate, 20487-40-5, tert-butyl propanoate, t-Butyl propanoate, Propanoic acid, 1,1-dimethylethyl ester, 1,1-Dimethylethyl propionate, t-butyl propionate, Propionic acid, tert-butyl ester, UNII-43953CC10D, 43953CC10D, Propionic Acid tert-Butyl Ester, C2H5C(O)OC(CH3)3, DTXSID20174459, tert-?Butyl propionate, tert-Butylpropionate, MFCD00009304, propanoic acid t butyl ester, SCHEMBL63935, 1,1-Dimethylethyl propanoate, tert-Butyl propionate, 99%, DTXCID8096950, AKOS009156953, LS-13344, PROPENOIC ACID, DIMETHYLETHYL ESTER, DB-045241, B3327, CS-0188223, NS00021832, D89002, tert-Butyl propionate, puriss., >=98.5% (GC), Q27258627, 606-566-0 |
|---|---|
| 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 | CCC=O)OCC)C)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tert-butyl propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | JAELLLITIZHOGQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tert-butyl propanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | tert-Butyl propionate |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3 |
| Smiles | CCC(=O)OC(C)(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363