4-Ethylbenzaldehyde
PubChem CID: 20861
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| Compound Synonyms | 4-ETHYLBENZALDEHYDE, 4748-78-1, p-Ethylbenzaldehyde, Benzaldehyde, 4-ethyl-, 4-ethyl benzaldehyde, Ethylbenzaldehyde, p-, 4-EthYl-Benzaldehyde, FEMA No. 3756, Benzaldehyde, P-ethyl-, Ebal, Ethyl benzaldehyde, Ethyl-benzaldehyde, BENZALDEHYDE,4-ETHYL, 289PPW3SG4, DTXSID0047080, EINECS 225-268-8, MFCD00006956, DTXCID8027080, 4-ETHYLBENZALDEHYDE [FHFI], UNII-289PPW3SG4, p-ethyl-benzaldehyde, p-Ethylbenzaldehyde, d, 4-Ethylbenzaldehyde, 98%, SCHEMBL154747, 4-Ethylbenzaldehyde, >=97%, CHEMBL1887227, BDBM85650, FEMA 3756, CHEBI:167400, STR03104, Tox21_302332, STL194069, AKOS000119441, CS-W013373, FE61822, HY-W012657, 4-Ethylbenzaldehyde, analytical standard, NCGC00188249-01, NCGC00256075-01, AC-15538, BP-10970, PD158296, SY010642, CAS-4748-78-1, DB-051456, E0325, NS00012373, EN300-20311, E78175, Q4637128, F2190-0624, Z104477712, 225-268-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccccc6))C=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in roasted chicken, cider, tea and roasted peanuts. Flavouring ingredient. 4-Ethylbenzaldehyde is found in many foods, some of which are nuts, alcoholic beverages, tea, and animal foods. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNA4 |
| Iupac Name | 4-ethylbenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNGNSVIICDLXHT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.825 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.457 |
| Synonyms | 4-Ethyl-benzaldehyde, Benzaldehyde, 4-ethyl-, Benzaldehyde, ethyl-, Benzaldehyde, p-ethyl-, BENZALDEHYDE,4-ETHYL, EBAL, Ethyl benzaldehyde, Ethyl-benzaldehyde, Ethylbenzaldehyde, p-, FEMA 3756, P-Ethyl-benzaldehyde, P-ethylbenzaldehyde, BENZALDEHYDE,4-ethyl, P-Ethylbenzaldehyde, 4-ethylbenzaldehyde, p-ethylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 4-Ethylbenzaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3069036 |
| Inchi | InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3 |
| Smiles | CCC1=CC=C(C=C1)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 2. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596 - 4. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 5. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588