2-Methylbutyl isobutyrate
PubChem CID: 97883
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| Compound Synonyms | 2-Methylbutyl isobutyrate, 2445-69-4, 2-Methylbutyl 2-methylpropanoate, Isobutyric acid, 2-methylbutyl ester, Propanoic acid, 2-methyl-, 2-methylbutyl ester, 2-Methylbutyl 2-methylpropionate, UC67Z9233Z, EINECS 219-493-0, NSC-53946, AI3-06019, 2-METHYLBUTYL ISOBUTANOATE, DTXSID80862946, NSC 53946, WE(4:0(2Me)/3:0(2Me)), 1-BUTANOL, 2-METHYL-, ISOBUTYRATE, 2-METHYLPROPIONIC ACID 2-METHYLBUTYL ESTER, UNII-UC67Z9233Z, 2-methylbutylisobutyrate, 2-Metylbutyl Isobutyrate, SCHEMBL6060785, DTXCID10811644, 2-methylbutyl 2-methylpropa-noate, CHEBI:167088, NSC53946, Propanoic acid, 2-methylbutyl ester, LMFA07010569, MFCD02684338, AKOS028109861, 2-methylpropanoic acid 2-methylbutyl ester, NS00047015, A817314, Q27291007, 219-493-0 |
|---|---|
| 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)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUAXUBMIVRZGCO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.521 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.689 |
| Synonyms | 2-methyl butyl isobutyrate, 2-methylbutyl isobutyrate, 2-methylbutyl-2-methylpropionate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylbutyl isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Esol | -2.2865942 |
| Inchi | InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3 |
| Smiles | CCC(C)COC(=O)C(C)C |
| Nring | 2.0 |
| 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 Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 4. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700402 - 9. Outgoing r'ship
FOUND_INto/from Luma Chequen (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1565 - 10. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3102