2-Butyl butyrate
PubChem CID: 13174
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| Compound Synonyms | sec-Butyl butyrate, 819-97-6, 2-Butyl butyrate, butan-2-yl butanoate, Butyric acid, sec-butyl ester, sec-Butyl n-butyrate, Butanoic acid, 1-methylpropyl ester, 1-methylpropyl butanoate, EINECS 212-465-9, SEC-BUTYL BUTANOATE, F3V310161P, 1-METHYLPROPYL BUTYRATE, CHEBI:87318, DTXSID80862426, sec-butylbutyrate, UNII-F3V310161P, secButyl nbutyrate, MFCD15072150, Butyric Acid sec-Butyl Ester, Butanoic acid, 2-butyl ester, SCHEMBL1585214, DTXCID00811193, B3559, NS00042383, D89025, Q27159521, 212-465-9 |
|---|---|
| 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 diesters, Wax monoesters |
| Deep Smiles | CCCC=O)OCCC))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butan-2-yl butanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJHDFBAAFGELLO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 5.0 |
| Synonyms | sec-butyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Butyl butyrate |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0106268 |
| Inchi | InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3 |
| Smiles | CCCC(=O)OC(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 Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all