Propyl isobutyrate
PubChem CID: 12571
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| Compound Synonyms | PROPYL ISOBUTYRATE, 644-49-5, Propyl 2-methylpropanoate, Isobutyric acid n-propyl ester, Isobutyric acid, propyl ester, Propanoic acid, 2-methyl-, propyl ester, Propyl isobutanoate, n-Propyl isobutyrate, n-Propyl 2-methylpropanoate, FEMA No. 2936, UNII-Q0080Q3HHP, Propyl isobutyrate (natural), Q0080Q3HHP, n-Propyl iso-butyrate, EINECS 211-417-4, NSC-406702, AI3-06018, PROPYL ISOBUTYRATE [FHFI], DTXSID30214653, NSC 406702, n-Propyl-2-methylpropanoate, Isobutyric Acid Propyl Ester, MFCD00053781, Propyl 2-methylpropanoate #, SCHEMBL101436, CHEBI:89857, FEMA 2936, DTXCID60137144, Propyl isobutyrate, >=97%, FG, 2-methylpropanoic acid propyl ester, NSC406702, AKOS008948134, LS-13341, I0108, NS00022619, D91081, Q27162039, 211-417-4 |
|---|---|
| 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 | CCCOC=O)CC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | It is used in fruit flavouring |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl 2-methylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | AZFUASHXSOTBNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | FEMA 2936, Isobutyric acid n-propyl ester, Isobutyric acid, propyl ester, n-Propyl 2-methylpropanoate, n-Propyl-2-methylpropanoate, Propanoic acid, 2-methyl-, propyl ester, Propyl 2-methylpropanoate, Propyl isobutanoate, Propyl isobutyrate, Propyl 2-methylpropanoic acid, Isobutyric acid N-propyl ester, N-Propyl 2-methylpropanoate, N-Propyl-2-methylpropanoate, propyl 2-methylpropanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl isobutyrate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3 |
| Smiles | CCCOC(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205