Isopropyl isobutyrate
PubChem CID: 12044
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| Compound Synonyms | ISOPROPYL ISOBUTYRATE, 617-50-5, Isobutyric Acid Isopropyl Ester, Isopropyl 2-methylpropanoate, propan-2-yl 2-methylpropanoate, Isobutyric acid, isopropyl ester, Propanoic acid, 2-methyl-, 1-methylethyl ester, FEMA No. 2937, 1-Methylethyl 2-methylpropanoate, UNII-IB2671N3UT, IB2671N3UT, Isopropyl isobutanoate, EINECS 210-517-5, FEMA 2937, iso-C3H7C(O)OCH(CH3)2, DTXSID10862297, ISOPROPYL ISOBUTYRATE [FHFI], UN 2406, isopropylisobutyrat, MFCD00059365, UN2406, SCHEMBL295903, Isopropyl isobutyrate, >=99%, Isopropyl 2-methylpropanoic acid, DTXCID70811084, CHEBI:179991, Propan-2-yl 2-methylpropanoic acid, AKOS008948133, LS-13336, DB-319679, I0109, NS00042647, D91082, Isopropyl isobutyrate [UN2406] [Flammable liquid], Isopropyl isobutyrate [UN2406] [Flammable liquid], Q27280641, 210-517-5 |
|---|---|
| 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)CC)C))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | It is used in fruit flavouring. Isopropyl 2-methylpropanoate is found in pineapple. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl 2-methylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Inchi Key | WVRPFQGZHKZCEB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-Methylethyl 2-methylpropanoate, FEMA 2937, iso-C3H7C(O)OCH(CH3)2, Isobutyric acid isopropyl ester, Isobutyric acid, isopropyl ester, Isopropyl 2-methylpropanoate, Isopropyl isobutanoate, Isopropyl isobutyrate, Isopropyl isobutyrate [UN2406] [Flammable liquid], Propanoic acid, 2-methyl-, 1-methylethyl ester, Isopropyl 2-methylpropanoic acid, Propan-2-yl 2-methylpropanoic acid, isopropyl isobutyrate, isopropyl-isobutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl 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/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 |
| Smiles | CC(C)C(=O)OC(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 Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700650