2,4-Dimethylanisole
PubChem CID: 81221
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| Compound Synonyms | 2,4-Dimethylanisole, 6738-23-4, 1-Methoxy-2,4-dimethylbenzene, Benzene, 1-methoxy-2,4-dimethyl-, 4-METHOXY-M-XYLENE, UNII-5V1B5L4GK6, 5V1B5L4GK6, EINECS 229-794-9, MFCD00008377, NSC-137834, AI3-21151, FEMA NO. 3828, 1-methoxy-2,4-dimethyl-benzene, UJCFZCTTZWHRNL-UHFFFAOYSA-, DTXSID60217733, 2,4-DIMETHYLANISOLE [FHFI], NSC 137834, FEMA 3828, NSC137834, 1,3-DIMETHYL-4-METHOXYBENZENE, 2,4-dimethyl-anisole, 2,4-Dimethylanisole, 97%, SCHEMBL144308, 2,4-Dimethylanisole, >=97%, DTXCID10140224, CHEBI:167413, 1-Methoxy-2,4-dimethylbenzene #, 1-Methoxy-2,4-dimethylbenzene, 9CI, AKOS008952388, AS-59720, SY272738, DB-055024, CS-0153319, NS00022650, D97418, EN300-1250813, Q27262903, 229-794-9 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-2,4-dimethylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C9H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJCFZCTTZWHRNL-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.305 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.077 |
| Compound Name | 2,4-Dimethylanisole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0154028000000004 |
| Inchi | InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 |
| Smiles | CC1=CC(=C(C=C1)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients