Butanoic acid, 2-methylbutyl ester
PubChem CID: 162627
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| Compound Synonyms | 2-Methylbutyl butyrate, 51115-64-1, 2-methylbutyl butanoate, Butanoic acid, 2-methylbutyl ester, EINECS 256-973-9, WE(4:0(2Me)/4:0), AI3-33702, DTXSID80866181, 2-Methylbutylbutyrate, 2-Methylbutyl butyrate #, SCHEMBL985280, DTXCID10814498, CHEBI:156490, LMFA07010570, AKOS028108641, NS00012859, G77630, 256-973-9 |
|---|---|
| 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)OCCCC))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | 2-methylbutylbutyrate 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, 2-methylbutylbutyrate is considered to be a fatty ester lipid molecule. 2-methylbutylbutyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylbutylbutyrate can be found in roman camomile, which makes 2-methylbutylbutyrate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl butanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Inchi Key | MBZKQDXXFMITAC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-methylbutyl butanoate, 2-Methylbutyl butyrate, Butanoic acid, 2-methylbutyl ester, 2-methylbutyl butyrate, 2-methylbutyl-butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butanoic acid, 2-methylbutyl ester |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3 |
| Smiles | CCCC(=O)OCC(C)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700165 - 4. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<245::aid-ffj819>3.0.co;2-x