4-Methylbenzaldehyde
PubChem CID: 7725
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| Compound Synonyms | p-Tolualdehyde, 4-METHYLBENZALDEHYDE, 104-87-0, 4-Tolualdehyde, p-Formyltoluene, p-Methylbenzaldehyde, p-Tolylaldehyde, p-Toluylaldehyde, Benzaldehyde, 4-methyl-, para-Tolualdehyde, para-Methylbenzaldehyde, para-Toluyl aldehyde, 4-Methyl-Benzaldehyde, Paratolualdehyde, 4-Toluylaldehyde, PTAL, FEMA No. 3068, CCRIS 2942, HSDB 5361, TOLUALDEHYDE, P-, p-tolyl aldehyde, p-toluic aldehyde, UNII-GAX22QZ28Q, NSC 2224, EINECS 203-246-9, MFCD00006954, p-methyl benzaldehyde, DTXSID9041520, CHEBI:28617, p-4-methylbenzaldehyde, AI3-24380, NSC-2224, GAX22QZ28Q, P-TOLUALDEHYDE [FCC], CHEMBL190927, DTXCID7021520, 4-METHYLBENZALDEHYDE [HSDB], FEMA NO. 3068, P-, 4-methyl benzaldehyde, pFormyltoluene, pTolualdehyde, pToluylaldehyde, pTolylaldehyde, 4Tolualdehyde, p-tolu-aldehyde, p-toluenealdehyde, p-tolyl-methanone, pMethylbenzaldehyde, p-Tolualdehyde, c, paraToluyl aldehyde, paraMethylbenzaldehyde, Benzaldehyde, 4methyl, p-Tolualdehyde, 97%, benzaldehyde, p-methyl-, bmse000527, SCHEMBL29171, p-Tolualdehyde, >=97%, FG, NSC2224, OZAGREL SODIUM IMPURITY 19, p-Tolualdehyde, analytical standard, 4-METHYLBENZALDEHYDE [INCI], Tox21_304012, BDBM50159265, STL194064, AKOS000119345, CS-W013576, HY-W012860, PS-5663, NCGC00357225-01, AC-16956, CAS-104-87-0, DB-003768, NS00013243, T0259, T1073, EN300-20307, C06758, p-Tolualdehyde, Vetec(TM) reagent grade, 97%, Q3266675, F2190-0585, Z104477698, 203-246-9 |
|---|---|
| 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 | O=Ccccccc6))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Component of *FEMA 3068* together with the o- and m-isomers. Flavouring ingredient. Methylbenzaldehydes are present in roasted nuts, cooked beef, cider, tomato, coffee, tea and elderberry juice. 4-Methylbenzaldehyde is found in many foods, some of which are tea, caraway, nuts, and garden tomato. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11509, P20852, P31648, P05412 |
| Iupac Name | 4-methylbenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT240 |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Toluenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXLOVSHXALFLKQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.206 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.937 |
| Synonyms | 4-Methyl-benzaldehyde, 4-Tolualdehyde, 4-Toluylaldehyde, Benzaldehyde, 4-methyl-, P-formyltoluene, P-methylbenzaldehyde, p-Tolualdehyde, p-Toluic aldehyde, P-toluylaldehyde, P-tolylaldehyde, Para-methylbenzaldehyde, Para-tolualdehyde, Para-toluyl aldehyde, Paratolualdehyde, PTAL, p-Formyltoluene, p-Methylbenzaldehyde, p-Toluylaldehyde, p-Tolylaldehyde, P-Tolualdehyde, P-Toluic aldehyde, 4-Methylbenzaldehyde, 4-methyl benzaldehyde (p-tolualdehyde), 4-methylbenzaldehyde, p-tolualdehyde, p-tolylaldehyde, tolualdehyde,p- |
| Substituent Name | Nitrotoluene, Benzoyl, Benzaldehyde, Aryl-aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 4-Methylbenzaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 120.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 120.15 |
| 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 | -2.360469533333333 |
| Inchi | InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 |
| Smiles | CC1=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 |
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