Hexan-3-yl acetate
PubChem CID: 12545759
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| Compound Synonyms | Hexan-3-yl acetate, 3-HEXYL ACETATE, 40780-64-1, 3-Hexanol, 3-acetate, Hex-3-yl ethanoate, 1-Ethylbutyl acetate, DTXSID70502041, Ethanol, 1,2-diethyl-, acetate, Ethylbutylacetat, Hexan-3-yl acetic acid, SCHEMBL282321, DTXCID30452851, AKOS006294333 |
|---|---|
| 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)C)))CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexan-3-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | RTIAQOLKVLAEAU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-hexyl-acetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexan-3-yl acetate |
| 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 |
| Inchi | InChI=1S/C8H16O2/c1-4-6-8(5-2)10-7(3)9/h8H,4-6H2,1-3H3 |
| Smiles | CCCC(CC)OC(=O)C |
| 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 Elsholtzia Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279