1,1-Diethoxy-2-methylpropane
PubChem CID: 519415
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| Compound Synonyms | 1741-41-9, Isobutyraldehyde Diethyl Acetal, 1,1-Diethoxy-2-methylpropane, Propane, 1,1-diethoxy-2-methyl-, 1,1-Diethoxyisobutane, Isobutanal diethyl acetal, Isobutyraldehyde, diethyl acetal, 2-Methylpropanal diethyl acetal, EINECS 217-107-5, MFCD00059384, Isobutylaldehyde diethyl acetal, AI3-28228, DTXSID1061940, KZDFOVZPOBSHDH-UHFFFAOYSA-, ISOBUTYRALDEHYDEDIETHYLACETAL, Isobutyraldehyde diethylacetal, LCZC1629, SCHEMBL4094836, DTXCID3035555, BS-21738, SY052369, 1,1-Diethoxy-2-methylpropane, AldrichCPR, DB-319677, CS-0205114, I0287, NS00046228, D91118, Isobutyraldehyde diethyl acetal, analytical standard, 217-107-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOCCC)C))OCC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 1,1-diethoxy-2-methylpropane is a member of the class of compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-diethoxy-2-methylpropane is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-diethoxy-2-methylpropane can be found in a number of food items such as green bell pepper, red bell pepper, pepper (c. annuum), and orange bell pepper, which makes 1,1-diethoxy-2-methylpropane a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.7 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxy-2-methylpropane |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O2 |
| Inchi Key | KZDFOVZPOBSHDH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1,1-Diethoxy-2-methylpropane, 9CI, 1,1-Diethoxyisobutane, 2-Methylpropanal diethyl acetal, Isobutanal diethyl acetal, Isobutylaldehyde diethyl acetal, Isobutyraldehyde, diethyl acetal, Propane, 1,1-diethoxy-2-methyl-, 1,1-diethoxy-2-methylpropane |
| Esol Class | Very soluble |
| Functional Groups | COC(C)OC |
| Compound Name | 1,1-Diethoxy-2-methylpropane |
| Exact Mass | 146.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3 |
| Smiles | CCOC(C(C)C)OCC |
| 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 Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all