Hexane, 1-(1-ethoxyethoxy)-
PubChem CID: 108244
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| Compound Synonyms | 1-(1-Ethoxyethoxy)hexane, 54484-73-0, Ethyl hexyl acetal, Lilivert, Acetaldehyde ethyl hexyl acetal, Hexane, 1-(1-ethoxyethoxy)-, 1-Ethoxy-1-hexyloxyethane, xi-1-Ethoxy-1-hexyloxyethane, EINECS 259-184-8, BRN 1698939, DTXSID60866427, 4-01-00-03107 (Beilstein Handbook Reference), earthy acetal, 1-ethoxy-1-hexoxyethane, 1-ethoxy-1-(hexyloxy)ethane, SCHEMBL873415, DTXCID70814712, CHEBI:179047, DB-362660, NS00011927, 259-184-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCOCOCC)))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Detected as a volatile component of strawberries. xi-1-Ethoxy-1-hexyloxyethane is found in fruits. |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 83.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1-ethoxyethoxy)hexane |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Ethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22O2 |
| Inchi Key | YJYLJPSYBMNHTG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | acetaldehyde ethyl hexyl acetal |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | Hexane, 1-(1-ethoxyethoxy)- |
| Kingdom | Organic compounds |
| Exact Mass | 174.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCCOC(C)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acetals |
- 1. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698554