m-Tolualdehyde
PubChem CID: 12105
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| Compound Synonyms | 3-Methylbenzaldehyde, M-TOLUALDEHYDE, 620-23-5, Benzaldehyde, 3-methyl-, 3-tolualdehyde, m-Methylbenzaldehyde, 3-Tolylaldehyde, m-Tolyl aldehyde, m-Toluylaldehyde, 3-methyl-benzaldehyde, m-tolylaldehyde, M-Tolualdehyde, stabilized, NSC 1244, EINECS 210-632-0, MFCD00003374, NSC 89859, OWH6650C4Y, M-FORMYLTOLUENE, AI3-02278, HSDB 7691, TOLUALDEHYDE,M-, NSC-1244, TOLUALDEHYDE, M-, NSC-89859, DTXSID6060717, CHEBI:28476, 3-METHYLPHENYLCARBOXALDEHYDE, 3-METHYLBENZALDEHYDE [HSDB], FEMA NO. 3068, M-, 3-methyl benzaldehyde, UNII-OWH6650C4Y, metatolualdehyde, m-toluic aldehyde, m-Tolualdehyde, b, m-methyl benzaldehyde, meta-methylbenzaldehyde, m-Tolualdehyde, 97%, META TOLUALDEHYDE, benzaldehyde, m-methyl-, bmse000552, NCIOpen2_001577, 3-CH3C6H4CHO, SCHEMBL65797, 3-Methylbenzaldehyde, stab. with 0.1% hydroquinone, CHEMBL4475423, DTXCID1043203, BDBM85649, NSC1244, m-Tolualdehyde, analytical standard, NSC89859, AC8308, STL194066, AKOS000119450, AC-2438, FM33931, AS-14544, HY-78086, SY001146, CS-0007820, NS00013241, T0258, EN300-20440, C07209, doi:10.14272/OVWYEQOVUDKZNU-UHFFFAOYSA-N.1, Q26828654, F2190-0581, Z104478208, 210-632-0 |
|---|---|
| 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 | Flavouring ingredient. Component of FEMA 3068, see further under 4-Methylbenzaldehyde <ht>BHW21-S</ht>. 3-Methylbenzaldehyde is found in many foods, some of which are coffee and coffee products, nuts, tea, and garden tomato. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P31648 |
| Iupac Name | 3-methylbenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVWYEQOVUDKZNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -2.084 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.898 |
| Synonyms | m-Tolualdehyde, m-Toluic aldehyde, 3-Tolylaldehyde, m-Methylbenzaldehyde, m-Toluylaldehyde, m-Tolyl aldehyde, 3-Methylbenzaldehyde, 3-methylbenzaldehyde, m-tolualdehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | m-Tolualdehyde |
| 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 | -2.2407695333333333 |
| Inchi | InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 |
| Smiles | CC1=CC(=CC=C1)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Acmella Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1016/j.jep.2018.08.030 - 2. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Bunium Persicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700117 - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.956189