2-Ethylbutyraldehyde
PubChem CID: 7359
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| Compound Synonyms | 2-Ethylbutanal, 2-ETHYLBUTYRALDEHYDE, 97-96-1, Butanal, 2-ethyl-, Diethylacetaldehyde, 3-Formylpentane, 2-Ethylbutyric aldehyde, Butyraldehyde, 2-ethyl-, alpha-Ethylbutanal, 2-EthYl-Butanal, Ethyl butyraldehyde, 2-Ethylbutyric aledhyde, Diethyl acetaldehyde, Aldehyde 2-ethylbutyrique, Ethylbutyraldehyde, alpha-Ethylbutyraldehyde, 2-Ethyl-butyraldehyde, FEMA No. 2426, NSC 6757, 2-ethyl butyraldehyde, Aldehyde 2-ethylbutyrique [French], EINECS 202-623-5, BRN 1209330, DTXSID3049380, NSC-6757, .alpha.-Ethylbutyraldehyde, 676JY5569P, (C2H5)2CHCHO, CHEMBL273782, DTXCID6029339, 2-ETHYLBUTYRALDEHYDE [FCC], 2-ETHYLBUTYRALDEHYDE [FHFI], UN1178, UNII-676JY5569P, MFCD00006985, .alpha.-Ethylbutanal, racemic 2-ethylbutanal, 2-Ethylbutyraldehyde, 8CI, SCHEMBL29715, 2-Ethylbutyraldehyde [UN1178] [Flammable liquid], 2-Ethylbutyraldehyde, >=92%, WLN: VHY2 & 2, FEMA 2426, NSC6757, CHEBI:173345, AAA09796, STR03920, Tox21_202883, BDBM50028843, AKOS000120285, UN 1178, CAS-97-96-1, (2-chlorophenyl)-(1-piperidyl)methanone, NCGC00260429-01, DB-080480, E0069, NS00021412, EN300-20417, 2-Ethylbutyraldehyde [UN1178] [Flammable liquid], Q27264080, F2190-0625, 202-623-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCCC=O))CC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic oxides |
| Description | Occurs in canned foods, bread crusts, melon, french fries, maize and scallops. Flavouring ingredient. 2-Ethylbutanal is found in many foods, some of which are mollusks, cereals and cereal products, potato, and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylbutanal |
| Class | Organic oxides |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O |
| Inchi Key | UNNGUFMVYQJGTD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | (C2H5)2CHCHO, &alpha, -ethylbutyraldehyde, 2-Ethyl-butanal, 2-Ethylbutyraldehyde, 2-Ethylbutyraldehyde [UN1178] [Flammable liquid], 2-Ethylbutyraldehyde, 8CI, 2-Ethylbutyric aldehyde, 2-Ethylbutyric aledhyde, 3-Formylpentane, Aldehyde 2-ethylbutyrique, Alpha-ethylbutanal, Alpha-ethylbutyraldehyde, Butanal, 2-ethyl-, Butyraldehyde, 2-ethyl-, Diethyl acetaldehyde, Diethylacetaldehyde, Ethyl butyraldehyde, Ethylbutyraldehyde, FEMA 2426, 2-Ethyl-butyraldehyde, 2-Ethylbutyraldehyde, 8ci, alpha-Ethylbutanal, alpha-Ethylbutyraldehyde, 2-ethyl butanal |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 2-Ethylbutyraldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 100.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 100.16 |
| 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/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CCC(CC)C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organic oxides |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1872