2-Methyl-3-(p-tolyl)propanal
PubChem CID: 95594
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| Compound Synonyms | 41496-43-9, 2-Methyl-3-(p-tolyl)propionaldehyde, 2-methyl-3-(4-methylphenyl)propanal, 2-Methyl-3-(p-tolyl)propanal, jasmorange, Benzenepropanal, .alpha.,4-dimethyl-, 2-Methyl-3-tolylpropionaldehyde, Benzenepropanal, alpha,4-dimethyl-, 5CDC30289S, EINECS 255-410-4, 2-Methyl-3-(p-methylphenyl)propanal, NSC 22267, NSC-22267, DTXSID00866047, FEMA NO. 2748, P-, P,.ALPHA.-DIMETHYLHYDROCINNAMALDEHYDE, 3-(4-METHYLPHENYL)-2-METHYLPROPANAL, (+/-)-2-METHYL-3-(P-TOLYL)PROPANAL, HYDROCINNAMALDEHYDE, P,.ALPHA.-DIMETHYL-, 2-METHYL-3-(P-TOLYL)PROPANAL, (+/-)-, Satinaldehyde, UNII-5CDC30289S, FEMA No. 2748, NSC22267, Benzenepropanal,4-dimethyl-, SCHEMBL227153, DTXCID60814387, SGVBCLGVIOFAFT-UHFFFAOYSA-N, AKOS006228147, P,ALPHA-DIMETHYLHYDROCINNAMALDEHYDE, NS00012865, (+/-)-2-Methyl-3-(4-methylphenyl)propanal, HYDROCINNAMALDEHYDE, P,ALPHA-DIMETHYL-, Q27261831, 255-410-4 |
|---|---|
| Ghose Rule | True |
| 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=CCCcccccc6))C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient, coml. material FEMA 2748contains some ortho- and a trace of meta-isomer |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-(4-methylphenyl)propanal |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SGVBCLGVIOFAFT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-methyl 3(p-tolyl propionaldehyde) 1210 |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | 2-Methyl-3-(p-tolyl)propanal |
| Kingdom | Organic compounds |
| Exact Mass | 162.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 162.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3 |
| Smiles | CC1=CC=C(C=C1)CC(C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831571