2-Methylbutyl formate
PubChem CID: 118210
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| Compound Synonyms | 2-Methylbutyl formate, 35073-27-9, 1-Butanol, 2-methyl-, 1-formate, 1-Butanol, 2-methyl-, formate, F3Y2X3CLO3, EINECS 252-343-2, DTXSID30865745, 2-METHYL-1-BUTYL FORMATE, 2-METHYL-1-BUTANOL FORMATE, UNII-F3Y2X3CLO3, SCHEMBL27665, DTXCID30814117, Formic acid, 2-methylbutyl ester, NS00056226, Q27277593, 252-343-2 |
|---|---|
| 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))COC=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl formate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | DWORILFBIRYUDC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-methylbutyl-formate |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | 2-Methylbutyl formate |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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/C6H12O2/c1-3-6(2)4-8-5-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CCC(C)COC=O |
| 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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279