2,4-Dimethylanisole

Details

• Internal ID: 8823f529-6b31-4124-8fa7-1b27d471a94b
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1-methoxy-2,4-dimethylbenzene
• SMILES (Canonical): CC1=CC(=C(C=C1)OC)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)OC)C
• InChI: InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3
• InChI Key: UJCFZCTTZWHRNL-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O
• Molecular Weight: 136.19 g/mol
• Exact Mass: 136.088815002 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.10

Synonyms

• 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
• NSC-137834
• AI3-21151
• FEMA NO. 3828
• UJCFZCTTZWHRNL-UHFFFAOYSA-
• DTXSID60217733
• 2,4-DIMETHYLANISOLE [FHFI]
• NSC 137834
• RefChem:82525
• DTXCID10140224
• 229-794-9
• InChI=1/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3
• UJCFZCTTZWHRNL-UHFFFAOYSA-N
• MFCD00008377
• 1-methoxy-2,4-dimethyl-benzene
• FEMA 3828
• NSC137834
• 1,3-DIMETHYL-4-METHOXYBENZENE
• 2,4-dimethyl-anisole
• 2,4-Dimethylanisole, 97%
• SCHEMBL144308
• SCHEMBL220314
• SCHEMBL352907
• SCHEMBL357984
• SCHEMBL1044925
• SCHEMBL2567242
• SCHEMBL2811536
• SCHEMBL2811538
• SCHEMBL7926838
• SCHEMBL7926840
• SCHEMBL15063967
• SCHEMBL29352952
• 2,4-Dimethylanisole, >=97%
• CHEBI:167413
• 1-Methoxy-2,4-dimethylbenzene #
• SBB061025
• 1-Methoxy-2,4-dimethylbenzene, 9CI
• AKOS008952388
• AS-59720
• SY272738
• DB-055024
• CS-0153319
• NS00022650
• ST51047103
• D97418
• EN300-1250813
• F330057
• Q27262903

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.47%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.29%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.19%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.72%	94.00%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	84.72%	95.70%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.27%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.28%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.17%	97.36%

Plants that contains it

• Elsholtzia ciliata
• Mosla chinensis

Cross-Links

• PubChem: 81221
• NPASS: NPC135288