Isovaleraldehyde diethyl acetal
PubChem CID: 19695
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| Compound Synonyms | 1,1-DIETHOXY-3-METHYLBUTANE, 3842-03-3, Butane, 1,1-diethoxy-3-methyl-, isovaleraldehyde diethyl acetal, Isovaleraldehyde, diethyl acetal, 3-Methylbutanal, diethyl acetal, SD2G66V598, isopentanal diethyl acetal, EINECS 223-335-6, UNII-SD2G66V598, 1,1-DIETHOXYISOPENTANE, DTXSID8063208, FEMA NO. 4371, 3-METHYLBUTYRALDEHYDE DIETHYL ACETAL, SCHEMBL7054372, DTXCID4039493, CHEBI:190132, ALBB-017838, MFCD00051787, AKOS015959939, AS-58986, DB-286160, CS-0209277, NS00046150, D93100, Q27289143, Isovaleraldehyde diethyl acetal, (1,1-Diethoxy-3-methylbutane) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCOCCCC)C)))OCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isovaleraldehyde diethyl acetal 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. Isovaleraldehyde diethyl acetal is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isovaleraldehyde diethyl acetal is a fatty and fruity tasting compound and can be found in a number of food items such as green bell pepper, yellow bell pepper, orange bell pepper, and red bell pepper, which makes isovaleraldehyde diethyl acetal a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 75.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-diethoxy-3-methylbutane |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Superclass | Organic oxygen compounds |
| Subclass | Ethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20O2 |
| Inchi Key | DDGBOLJFAMEBOE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,1-Diethoxy-3-methylbutane, 3-Methylbutanal, diethyl acetal, Butane, 1,1-diethoxy-3-methyl-, Isopentanal diethyl acetal, Isovaleraldehyde, diethyl acetal, 1,1-diethoxy-3-methylbutane |
| Esol Class | Soluble |
| Functional Groups | COC(C)OC |
| Compound Name | Isovaleraldehyde diethyl acetal |
| Kingdom | Organic compounds |
| Exact Mass | 160.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3 |
| Smiles | CCOC(CC(C)C)OCC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acetals |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all