Isobutyl 2-methylbutyrate
PubChem CID: 102820
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| Compound Synonyms | Iso-Butyl-2-Methylbutyrate, 2445-67-2, Isobutyl 2-methylbutyrate, 2-methylpropyl 2-methylbutanoate, Isobutyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 2-methylpropyl ester, Butyric acid, 2-methyl-, isobutyl ester, 2-methylpropyl 2-methylbutyrate, 88RJ33L6G3, EINECS 219-492-5, Isobutyl 2-methyIbutyrate, iso-Butyl 2-methyl butyrate, UNII-88RJ33L6G3, WE(3:0(2Me)/4:0(2Me)), AI3-33627, DTXSID20862945, 2-Methyl-1-propyl 2-methylbutyrate, 2-Methylbutanoic acid 2-methyl propyl ester, ISOBUTYL 2-METHYLBUTYRATE, (+/-)-, ISOBUTYL-2-METHYLBUTYRATE, isobutyl 2-methyl butyrate, ISOBUTYL METHYLBUTYRATE, Isobutyl-2-methylbutyric acid, BUTANOIC ACID,2-METHYL-, 2-METHYLPROPYL ESTER, SCHEMBL1171356, DTXCID50811643, CHEBI:179887, LMFA07010568, AKOS006242617, DB-003689, CS-0450078, NS00012684, E79267, 219-492-5 |
|---|---|
| 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 | CCCC=O)OCCC)C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Isobutyl-2-methylbutyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, isobutyl-2-methylbutyrate is considered to be a fatty ester lipid molecule. Isobutyl-2-methylbutyrate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isobutyl-2-methylbutyrate can be found in roman camomile and spearmint, which makes isobutyl-2-methylbutyrate a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl 2-methylbutanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Inchi Key | NWZQCEQAPBRMFX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Methyl-1-propyl 2-methylbutyrate, 2-methylbutanoic acid 2-methyl propyl ester, 2-Methylpropyl 2-methylbutanoate, Butanoic acid, 2-methyl-, 2-methylpropyl ester, Butyric acid, 2-methyl-, isobutyl ester, Isobutyl 2-methyIbutyrate, Isobutyl 2-methylbutanoate, Isobutyl 2-methylbutyrate, Iso-butyl-2-methylbutyric acid, Isobutyl-2-methylbutyric acid, 2-methylbutanoic acid 2- methylpropyl ester, 2-methylpropyl-2-methyl-butyrate, isobutyl 2-methylbutyrate, isobutyl2-methyl butyrate, isobutyl2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isobutyl 2-methylbutyrate |
| Kingdom | Organic compounds |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3 |
| Smiles | CCC(C)C(=O)OCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty 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.2015.1085813 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 3. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1511384 - 5. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1200 - 6. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3102 - 8. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1200