Mesitaldehyde
PubChem CID: 10254
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| Compound Synonyms | 2,4,6-TRIMETHYLBENZALDEHYDE, Mesitaldehyde, 487-68-3, Mesitylaldehyde, Benzaldehyde, 2,4,6-trimethyl-, Mesitylenecarboxaldehyde, 2-Mesitylenecarboxaldehyde, 2-Formylmesitylene, 2,4,6-trimethyl-benzaldehyde, EINECS 207-662-1, MFCD00003341, NSC 29094, BRN 1364114, 4W00MG84DR, DTXSID5052125, AI3-06142, NSC-29094, DTXCID7030694, EC 207-662-1, 2-Formyl-1,3,5-trimethylbenzene, 4-07-00-00730 (Beilstein Handbook Reference), Isodural, mesityl aldehyde, b-Isodural, 2Formylmesitylene, Aldehydomesitylene, b-Isoduryl aldehyde, Mesitaldehyde - 97%, 2Mesitylenecarboxaldehyde, 2,6-Trimethylbenzaldehyde, UNII-4W00MG84DR, SCHEMBL79252, Benzaldehyde,4,6-trimethyl-, 2Formyl1,3,5trimethylbenzene, Benzaldehyde, 2,4,6trimethyl, CHEMBL3560744, CHEBI:195893, NSC29094, Tox21_303703, AKOS000120393, CS-W018185, FM25113, HY-W017469, NCGC00357022-01, AC-15540, AS-11832, CAS-487-68-3, SY035572, DB-013965, NS00001558, T1368, EN300-20385, Mesitaldehyde, Vetec(TM) reagent grade, 98%, A10762, doi:10.14272/HIKRJHFHGKZKRI-UHFFFAOYSA-N.1, Q63408662, Z104477950, Mesitaldehyde, contains ~0.1% Hydroquinone as stabilizer, 98%, 2,4,6-Trimethylbenzaldehyde, 2-Formyl-1,3,5-trimethylbenzene, 2-Formylmesitylene, 207-662-1 |
|---|---|
| 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=CccC)cccc6C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trimethylbenzaldehyde |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Subclass | Benzoyl derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIKRJHFHGKZKRI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.962 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 2.654 |
| Synonyms | 2,4,6-Trimethyl-benzaldehyde, 2-Formyl-1,3,5-trimethylbenzene, 2-Formylmesitylene, 2-Mesitylenecarboxaldehyde, Aldehydomesitylene, b-Isodural, b-Isoduryl aldehyde, Isodural, Mesitaldehyde, Mesityl aldehyde, Mesitylaldehyde, Mesitylenecarboxaldehyde, 2,4,5- or 2,4,6-trimethyl-benzaldehyde, 2,4,6-trimethtlbenzaldehyde, 2,4,6-trimethyl benzaldehyde, 2,4,6-trimethylbenzaldehyde, mesitylaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | Mesitaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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 | -2.658907363636364 |
| Inchi | InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1)C)C=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoyl derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643612 - 5. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712031