3,4-Dimethylbenzaldehyde
PubChem CID: 22278
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| Compound Synonyms | 3,4-DIMETHYLBENZALDEHYDE, 5973-71-7, Benzaldehyde, 3,4-dimethyl-, MFCD00016612, UNII-16G1J12ARB, 16G1J12ARB, DTXSID2041626, EINECS 227-770-2, DTXCID0021626, POQJHLBMLVTHAU-UHFFFAOYSA-, EC 227-770-2, 4-Formyl-o-xylene, DMB-aldehyde, 3 pound not4-dimethylbenzaldehyde, o-Xylene-4-carboxaldehyde, 3,4-DiMethyl-Benzaldehyde, 3,4 dimethyl benzaldehyde, 3,4-di-methylbenzaldehyde, 3,4-Dimethyl benzaldehyde, SCHEMBL98097, CHEMBL3187739, 3,4-Dimethylbenzaldehyde, 98%, CHEBI:167406, BCP24427, Tox21_301638, MSK161844, STL185667, AKOS009075842, AC-3245, CS-W013376, FD71225, PS-4693, NCGC00255646-01, AC-15539, SY004808, CAS-5973-71-7, 1ST161844, DB-024155, MSK161844-1000, D3334, NS00001758, EN300-22064, 1ST161844-1000, A832442, doi:10.14272/POQJHLBMLVTHAU-UHFFFAOYSA-N.1, Q27251808, Z147641440, 3,4-Dimethylbenzaldehyde Solution in Acetonitrile, 1000?g/mL, 3,4-Dimethylbenzaldehyde Solution in Acetonitrile, 1000mug/mL, 227-770-2 |
|---|---|
| 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))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylbenzaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | POQJHLBMLVTHAU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,4-dimethyl benzaldehyde, 3,4-dimethylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 3,4-Dimethylbenzaldehyde |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3 |
| Smiles | CC1=C(C=C(C=C1)C=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700237 - 3. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698401