Methyl isobutyrate
PubChem CID: 11039
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| Compound Synonyms | METHYL ISOBUTYRATE, 547-63-7, Methyl 2-methylpropanoate, Methyl 2-methylpropionate, Propanoic acid, 2-methyl-, methyl ester, Methyl isobutanoate, Isobutyric acid, methyl ester, 106989-11-1, Methyl isobutyrate (natural), FEMA No. 2694, Methylester kyseliny isomaselne, NSC 126780, ISOBUTYRIC ACID METHYL ESTER, 26161-42-2, EINECS 208-929-5, UNII-EM286QL922, Methylester kyseliny isomaselne [Czech], BRN 1740720, Methyl methylpropanoate, EM286QL922, 2-methylpropanoic acid methyl ester, NSC-126780, (CH3)2CHC(O)OCH3, METHYL ISOBUTYRATE [MI], DTXSID5060275, METHYL ISOBUTYRATE [FCC], CHEBI:73689, METHYL ISOBUTYRATE [FHFI], methylisobutyrate, MFCD00166383, MFCD00008914, MFCD00131929, methyl 2-methylproponate, Methyl isobutyrate, 99%, Isobutyric acid-methyl ester, SCHEMBL66536, Methyl isobutyrate, 99%, FG, WLN: 1Y1&VO1, DTXCID9041782, FEMA 2694, Methyl isobutyrate, natural, 98%, CS-D1465, NSC126780, 2-Methyl-propanoic acid, methyl ester, AKOS005259719, AT32202, BP-30192, BS-22318, I0106, M0088, NS00004519, NS00021206, EN300-49191, A830359, Q146123, Q27143856, 208-929-5 |
|---|---|
| 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 | COC=O)CC)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in various fruits, e.g. apple, banana, kumquat peel, wild blueberry, strawberryand is also present in French fried potato, dill herb and Russian champagnes. Flavouring agent. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-methylpropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | BHIWKHZACMWKOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 2-Methyl-propanoic acid, methyl ester, FEMA 2694, Isobutyric acid methyl ester, Methyl 2-methylpropanoate, Methyl 2-methylpropionate, Methyl isobutanoate, Methyl isobutyrate, Propanoic acid, 2-methyl-, methyl ester, Methyl isobutyric acid, methyl isobutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl isobutyrate |
| Kingdom | Organic compounds |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| 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/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 |
| Smiles | CC(C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl 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 Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643687 - 3. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 4. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933