Butyl isobutyrate
PubChem CID: 7353
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| Compound Synonyms | Butyl isobutyrate, 97-87-0, Butyl 2-methylpropanoate, Butyl isobutanoate, Propanoic acid, 2-methyl-, butyl ester, Isobutyric acid, butyl ester, n-Butyl isobutyrate, FEMA No. 2188, Butyl isobutyrate (natural), UNII-PW9UJ5C0F3, EINECS 202-614-6, PW9UJ5C0F3, Isobutyric acid n-butyl ester, n-Butyl iso-butyrate, AI3-24261, Butyl ester of 2-methylpropanoic acid, BUTYL ISOBUTYRATE [FCC], BUTYL ISOBUTYRATE [FHFI], DTXSID9073888, Butyl isobutyrate, n-Butyl isobutyrate, BUTYLISOBUTYRATE, Isobutyric Acid Butyl Ester, Isobutyric acid, butyl ester (6CI,7CI,8CI), MFCD00048773, Butyl 2methylpropanoate, Butyl 2-methylpropanoate #, SCHEMBL407053, Isobutyric acid n- butyl ester, DTXCID0049026, FEMA 2188, CHEBI:179935, 2-methylpropanoic acid butyl ester, Propanoic acid, 2methyl, butyl ester, AKOS015839712, Butyl isobutyrate, natural, 97%, FG, Butyl isobutyrate, >=97%, FCC, FG, AS-77385, I0315, NS00012045, F72102, Q27286785, 202-614-6 |
|---|---|
| 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 | CCCCOC=O)CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in various fruits, e.g. apple, apricot, guava fruit, melonand is) also present in provolone cheese, hop oil, honey, white wine and apple brandy. Flavouring agent. Butyl isobutyrate is found in many foods, some of which are milk and milk products, fruits, pomes, and alcoholic beverages. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl 2-methylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | JSLCOZYBKYHZNL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Butyl 2-methylpropanoate, Butyl ester of 2-methylpropanoic acid, Butyl isobutanoate, Butyl isobutyrate, FEMA 2188, Isobutyric acid n-butyl ester, Isobutyric acid, butyl ester, Isobutyric acid, butyl ester (6CI,7CI,8CI), N-butyl isobutyrate, Propanoic acid, 2-methyl-, butyl ester, Butyl isobutyric acid, Butyl ester OF 2-methylpropanoic acid, Isobutyric acid N-butyl ester, Isobutyric acid, butyl ester (6ci,7ci,8ci), N-Butyl isobutyrate, Butyl 2-methylpropanoic acid, butyl isobutanoate, butyl isobutyrate, butyl isobutyrate + ni |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl isobutyrate |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3 |
| Smiles | CCCCOC(=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 Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913 - 3. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700727 - 4. Outgoing r'ship
FOUND_INto/from Luma Chequen (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699402 - 5. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933