2-Methylbenzaldehyde
PubChem CID: 10722
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| Compound Synonyms | 2-Methylbenzaldehyde, O-TOLUALDEHYDE, 529-20-4, 2-Tolualdehyde, 2-Formyltoluene, o-Toluylaldehyde, o-Tolylaldehyde, o-Toluic aldehyde, o-Methylbenzaldehyde, Benzaldehyde, 2-methyl-, 2-Methyl-Benzaldehyde, o-Methylbenazldehyde, Toluic aldehyde, CCRIS 4735, NSC 103152, EINECS 208-452-2, Q7E5H6W6BG, MFCD00003338, DTXSID1022051, CHEBI:27434, AI3-21918, HSDB 7690, o-Tolualdehyde (8CI), TOLUALDEHYDE, O-, NSC-103152, O-TOLUALDEHYDE [MI], DTXCID102051, 2-METHYLBENZALDEHYDE [HSDB], FEMA NO. 3068, O-, CAS-529-20-4, o-Tolualdehyde, stabilized, UNII-Q7E5H6W6BG, oTolualdehyde, oToluylaldehyde, oTolylaldehyde, 2Formyltoluene, 2Tolualdehyde, oToluic aldehyde, Ortho-tolualdehyde, oMethylbenzaldehyde, o-Tolualdehyde, a, 2-methyl benzaldehyde, Benzaldehyde, 2methyl, 138151-99-2, o-Tolualdehyde, 97%, benzaldehyde, o-methyl-, ORTHO TOLUALDEHYDE, bmse000556, SCHEMBL58273, MLS002152916, CHEMBL1487138, BDBM85648, HMS3039B13, o-Tolualdehyde, >=96.5%, FG, o-Tolualdehyde, analytical standard, BCP26381, HY-Y0442, STR03092, Tox21_201764, Tox21_303012, NSC103152, AKOS000119537, CS-W008902, PS-4581, s12292, NCGC00091709-01, NCGC00091709-02, NCGC00256526-01, NCGC00259313-01, AC-16954, PD158442, SMR001224516, SY001303, DB-021372, NS00013242, T0566, EN300-20424, 2-Tolualdehyde, stab. with 0.1% hydroquinone, C07214, doi:10.14272/BTFQKIATRPGRBS-UHFFFAOYSA-N.1, Q26828655, F2190-0586, Z104478122, 208-452-2 |
|---|---|
| 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=Ccccccc6C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Component of FEMA 3068. Flavouring ingredient (see further under 4-Methylbenzaldehyde <ht>BHW21-S</ht>). 2-Methylbenzaldehyde is found in many foods, some of which are alcoholic beverages, soft-necked garlic, animal foods, and caraway. |
| 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 | P16473, P00352, P83916, P04150, Q03181, Q16236, O75496, P51449, P31648 |
| Iupac Name | 2-methylbenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT210, NPT94 |
| 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 | BTFQKIATRPGRBS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.96 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 1.858 |
| Synonyms | 2-Formyltoluene, 2-Methyl-benzaldehyde, 2-Tolualdehyde, Benzaldehyde, 2-methyl-, O-methylbenazldehyde, O-methylbenzaldehyde, o-Tolualdehyde, o-Tolualdehyde (8CI), o-Toluic aldehyde, O-toluylaldehyde, O-tolylaldehyde, Toluic aldehyde, O-Methylbenazldehyde, O-Toluic aldehyde, O-Toluylaldehyde, O-Tolylaldehyde, O-Tolualdehyde, O-Methylbenzaldehyde, O-Tolualdehyde (8ci), 2-Methylbenzaldehyde, 2-methyl-benzaldehyde, 2-methylbenzaldehyde |
| 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 | 2-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 | -2.4360695333333333 |
| Inchi | InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 |
| Smiles | CC1=CC=CC=C1C=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 Allamanda Cathartica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699526 - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pachira Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643337 - 10. Outgoing r'ship
FOUND_INto/from Sassafras Albidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700592